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  • 1.
    Cao, Hui
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Ma, Jing
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy2008Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, nr 29, s. 11018-11022Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We present first-principles studies on electron transport properties of Pd-dithiolated oligoaniline-Pd molecular junctions. It is to demonstrate the possibility of using inelastic electron tunneling spectroscopy (IETS) to identify the switching mechanism in the molecular junction. Calculations have successfully reproduced the experimentally observed conductance switching behavior and the corresponding inelastic electron tunneling spectra. It is shown that the conductance switching is induced by conformation changes of the intercalated dithiolated oligoaniline in the junctions rather than oxidation/reduction as proposed earlier. Among three possible isomers, the low and high conductance states are related to two symmetrical structures. The possible involvement of asymmetric structure is discussed. It is revealed that chemical bonds between the terminal S atom and Pd electrodes are quite weak with relatively long bond distances.

  • 2.
    Cao, Hui
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Ma, Jing
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Temperature-dependent statistical behavior of single molecular conductance in aqueous solution2008Inngår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, nr 21, s. 6674-+Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We have combined molecular dynamics simulations with first principles calculations to study electron 4 transport in a single molecule of perylene tetracarboxylic diimide (PTCDI) sandwiched between two gold electrodes with an aqueous electrolyte. This combination has for the first time allowed one to reveal statistical behavior of molecular conductance in solution at different temperatures and to produce conductance histograms that can be directly compared with experiments. Our calculations show that experimentally observed temperature-dependent conductance ran be attributed to the thermal effect on the hydrogen bonding network around the molecule and can be described by the radial distribution of water molecules surrounding the oxygen atom in the PTCDI molecule.

  • 3. Ding, Z.
    et al.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Shu, H.
    Chen, X.
    Lu, W.
    Effects of electrode contact on geometry structure and transport properties of the graphene-based nanomolecule devices2010Inngår i: INEC 2010 - 2010 3rd International Nanoelectronics Conference, Proceedings, IEEE , 2010, s. 217-218Konferansepaper (Fagfellevurdert)
    Abstract [en]

    A series of graphene-based nanomolecule devices are constructed by connecting the graphene nanodot to two Au electrodes through different bond length between the electrodes and molecules. The geometric structure and electronic properties are studied by using density functional theory calculations. Basing on the optimized structure, we calculate the quantum conductance of the system by using the Green's function method. We find that the geometry structures of the molecule and the transport properties are sensitive to the bond length dAu-H. The plane of carbon atoms increasingly bends with the decrease of the dAu-H. The ISD-V SD curves have the same threshold value under different d Au-H.

  • 4. Ding, Z.
    et al.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Xing, H.
    Shu, H.
    Huang, H.
    Chen, H.
    Lu, W.
    Effect of edge passivated by hydrogen on the transport properties of finite- size metallic carbon nanotube-based molecular devices2012Inngår i: Advances in Nanodevices and Nanofabrication: Selected Publications from Symposium of Nanodevices and Nanofabrication in ICMAT2011, Pan Stanford Publishing, 2012, s. 153-161Kapittel i bok, del av antologi (Fagfellevurdert)
    Abstract [en]

    In this chapter, the effect of edge passivated by hydrogen on the electronic and transport properties of the molecular devices of finite-size metallic carbon nanotubes (CNTs) is investigated by using density-functional theory in combination with Green's function method. Three types of hydrogenations are considered for the edge carbon atoms at the two open ends of the CNTs. The calculated energy gap between the highest occupied and the lowest unoccupied molecular orbitals decreases with increasing the length of the CNTs for the three hydrogen-passivated cases, respectively. Nonlinear current-voltage (I-V) curves and quantum conductance have been obtained in all junctions. It is shown that the electronic properties of the finite-size CNTs and the transport properties are sensitive to the passivation types of edge. With increasing the hydrogen passivation concentration of edge carbon atoms, it is indicated that the I-V characteristics have obviously the widening of bandgap and the decreasing of the quantum conductance.

  • 5. Ding, Zong-Ling
    et al.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Shu, Hai-Bo
    Chen, Xiao-Shuang
    Lu, Wei
    Effect of Electrodes on Geometric and Transport Properties of the Graphene-Based Nanomolecular Devices2011Inngår i: Journal of Nanoscience and Nanotechnology, ISSN 1533-4880, E-ISSN 1533-4899, Vol. 11, nr 12, s. 10778-10781Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Graphene-based nanomolecular devices are formed by connecting one of the prototype molecular materials of graphene nanoribbons to two Au electrodes. The geometric structure and electronic properties are calculated by using density functional theory. Basing on the optimized structure and the electronic distributions, we obtain the transport properties of the devices by using the Green's functional method. It is found that that the geometry structures of the molecule and the transport properties are sensitive to the distance between source and drain electrodes. With increasing the distances, the curvature radius of the atomic plane is increased, and the deformation energy is decreased. The current versus voltage curves have almost same threshold voltage with different distances between the electrodes. The transmission probability, the density of states and the external bias voltage play important role in determining the transport properties of the molecular devices.

  • 6. Ding, Zongling
    et al.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Xing, Huaizhong
    Shu, Haibo
    Dong, Ruibin
    Chen, Xiaoshuang
    Lu, Wei
    Transport Properties of Graphene Nanoribbon-Based Molecular Devices2011Inngår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 32, nr 4, s. 737-741Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The electronic and transport properties of an edge-modified prototype graphene nanoribbon (GNR) slice are investigated using density functional theory and Green's function theory. Two decorating functional group pairs are considered, such as hydrogen-hydrogen and NH2-NO2 with NO2 and NH2 serving as a donor and an acceptor, respectively. The molecular junctions consist of carbon-based GNR slices sandwiched between Au electrodes. Nonlinear I-V curves and quantum conductance have been found in all the junctions. With increasing the source-drain bias, the enhancement of conductance is quantized. Several key factors determining the transport properties such as the electron transmission probabilities, the density of states, and the component of Frontier molecular orbitals have been discussed in detail. It has been shown that the transport properties are sensitive to the edge type of carbon atoms. We have also found that the accepter-donor functional pairs can cause orders of magnitude changes of the conductance in the junctions.

  • 7. Ding, Zongling
    et al.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Xing, Huaizhong
    Shu, Haibo
    Huang, Yan
    Chen, Xiaoshuang
    Lu, Wei
    The Finite-Size Effect on the Transport Properties in Edge-Modified Graphene Nanoribbon-Based Molecular Devices2011Inngår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 32, nr 8, s. 1753-1759Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The size-dependence on the electronic and transport properties of the molecular devices of the edge-modified graphene nanoribbon (GNR) slices is investigated using density-functional theory and Green's function theory. Two edge-modifying functional group pairs are considered. Energy gap is found in all the GNR slices. The gap shows an exponential decrease with increasing the slice size of two vertical orientations in the two edge terminated cases, respectively. The tunneling probability and the number of conducting channel decreases with increasing the GNR-slices size in the junctions. The results indicate that the acceptor-donor pair edge modulation can improve the quantum conductance and decrease the finite-size effect on the transmission capability of the GNR slice-based molecular devices.

  • 8.
    Gao, Bin
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Liu, Kai
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Wu, Ziyu
    Chinese Acad Sci, Inst High Energy Phys, Beijing.
    Lu, Wei
    Chinese Acad Sci, Natl Lab Infrared Phys, Shanghai Inst Tech Phys, Beijing.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    An efficient first-principle approach for electronic structures calculations of nanomaterials2008Inngår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, nr 3, s. 434-444Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006,124,214711; J Chem Phys 2006,125, 149902) that allows to calculate electronic structures of nanomaterials at various density functional theory levels. It has adopted the sparse-matrix format for Fock/Kohn-Sham and overlap matrices, as well as a combination of implicitly restarted Arnoldi methods (IRAM) and spectral transformation for computing selected eigenvalues/eigenvectors. A systematic error analysis and control for the proposed method has been provided based on a strict mathematical basis. The efficiency and applicability of the new implementation have been demonstrated by calculations of electronic structures of two different nanomaterials consisting of one hundred thousand electrons.

  • 9.
    Gao, Bin
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Simulation of electronic structure of nanomaterials by central insertion scheme2009Inngår i: FRONTIERS OF PHYSICS IN CHINA, ISSN 1673-3487, Vol. 4, nr 3, s. 307-314Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An effective central insertion scheme (CIS) that allows to study the electronic structure of nanomaterials at the first principles level is introduced. Taking advantage of advanced numerical methods, such as the implicitly restarted Arnoldi method (IRAM) and spectral transformation, together with efficient parallelization technique, this scheme can provide accurate electronic structures and properties of one-, two-, and three-dimensional nanomaterials with only a fraction of computational time required for conventional quantum chemical calculations. Electronic structures of several nanostructures, such as single-walled carbon nanotubes of sub-100 nm in length, silicon nanoclusters of sub-6.5 nm in diameter and metal doped silicon clusters, calculated at hybrid density functional level are presented.

  • 10.
    Gao, Bin
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Wu, ZiYu
    Chinese Acad Sci, Inst High Energy Phys, Beijing.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes2008Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, nr 8, s. 084707-1-084707-8Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report hybrid density functional theory calculations for electronic structures of hydrogen-terminated finite single-walled carbon nanotubes (6,5) and (8,3) up to 100 nm in length. Gap states that are mainly arisen from the hydrogen-terminated edges have been found in (8,3) tubes, but their contributions to the density of states become invisible when the tube is longer than 10 nm. The electronic structures of (6,5) and (8,3) tubes are found to be converged around 20 nm. The calculated band-gap energies of 100 nm long nanotubes are in good agreement with experimental results. The valence band structures of (6,5), (8,3), as well as (5,5) tubes are also investigated by means of ultraviolet photoelectron spectra (UPS), x-ray emission spectroscopy (XES), and the resonant inelastic x-ray scattering (RIXS) spectra theoretically. The UPS, XES and RIXS spectra become converged already at 10 nm. The length-dependent oscillation behavior is found in the RIXS spectra of (5,5) tubes, indicating that the RIXS spectra may be used to determine the size and length of metallic nanotubes. Furthermore, the chiral dependence observed in the simulated RIXS spectra suggests that RIXS spectra could be a useful technique for the determination of chirality of carbon nanotubes.

  • 11.
    Han, Tiantian
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Fu, Ying
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Quantum chemistry study of energy band structures of GaAs nano clustersManuskript (Annet vitenskapelig)
  • 12.
    Hu, W.
    et al.
    Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Nakashima, H.
    NTT Basic Research Laboratories, Atsugi, Kanagawa.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Kashimura, Y.
    NTT Basic Research Laboratories, Atsugi, Kanagawa.
    Chen, K.-Q.
    Department of Physics, Hunan University, Changsha, China.
    Shuai, Z.
    Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing.
    Furukawa, K.
    NTT Basic Research Laboratories, Atsugi, Kanagawa.
    Lu, W.
    National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai.
    Liu, Y.
    Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing.
    Zhu, D.
    Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing.
    Torimitsu, K.
    NTT Basic Research Laboratories, Atsugi, Kanagawa .
    Electron transport in self-assembled polymer molecular junctions2006Inngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 96, nr 2, s. 027801-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A molecular junction of a poly(p-phenyleneethynylene)s derivative with thioacetate end groups (TA-PPE) was fabricated by self-assembling. Nanogap electrodes made by electroplating technique was used to couple thiol end groups of TA-PPE molecules. Room temperature current-voltage characteristics of the molecular junction exhibited highly periodic, repeatable, and identical stepwise features. First-principles calculations suggest that one possibility for the equidistant step is due to the opening of different conducting channels that corresponds to the unoccupied molecular orbitals of the polymer in the junction. It is interesting to see that an 18 nm long polymer is of quantized electronic structures and behaves like a quantum transport device.

  • 13.
    Hua, Weijie
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Yamane, Hiroyuki
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Li, Shuhua
    Kato, Hiroyuki S.
    Kawai, Maki
    Hatsui, Takaki
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Kosugi, Nobuhiro
    Ågren, Hans
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Systematic Study of Soft X-ray Spectra of Poly(Dg)center dot Poly(Dc) and Poly(Da)center dot Poly(Dt) DNA Duplexes2010Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 114, nr 20, s. 7016-7021Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In the present work, we have undertaken a combined experimental and theoretical study of X-ray spectroscopies for DNA base pairs, more precisely near-edge X-ray absorption, X-ray emission, and resonant inelastic X-ray scattering applied to poly(dG)center dot poly(dC) and poly(dA)center dot poly(dT) DNA duplexes. We have derived several conclusions on the nature of these X-ray spectra: the stacking of pairs has very little influence on the spectra; the spectra of a DNA composed of mixed Watson-Crick base pairs are well reproduced by linear combinations of GC and AT base pairs involved; the amine and imine nitrogens show noticeable differences as building blocks in the absorption, emission, and resonant emission spectra. The calculated spectra are in good agreement with experimental results. The ramifications of these conclusions for the use of X-ray spectroscopy for DNA are discussed.

  • 14.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    A generalized quantum chemical approach for nano- and bio-electronics2005Licentiatavhandling, med artikler (Annet vitenskapelig)
    Abstract [en]

    A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows to treat the devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. Effects of molecular length and hydrogen bonding on the current-voltage (I-V) characteristics of molecular devices are discussed. An extension to include the vibration motions of the molecule has been derived and implemented. It provides the inelastic electron tunneling spectroscopy (IETS) of molecular devices with unprecedented accuracy, and reveals important information about the molecular structures that are not accessible in the experiment. The IETS is shown to be a powerful characterization tool for molecular devices.

    An effective elongation method has been developed to study the electron transport in nanoand bio-electronic devices at hybrid density functional theory level. It enables to study electronic structures and transportation properties of a 40 nm long self-assembled conjugated polymer junction, a 21 nm long single-walled carbon nanotubes (SWCNT), and a 60 basepairs DNA molecule. It is the first time that systems consisting of more than 10,000 electrons have been described at such a sophisticated level. The calculations have shown that the electron transport in sub-22 nm long SWCNT and short DNA molecules is dominated by the coherent scattering through the delocalized unoccupied states. The derived length dependence of coherent electron transport in these nanostructured systems will be useful for the future experiments. Moreover, some unexpected behaviors of these devices have been discovered.

  • 15.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    A Quantum Chemical View of Molecular and Nano-Electronics2007Doktoravhandling, med artikler (Annet vitenskapelig)
    Abstract [en]

    This dissertation presents a generalized quantum chemical approach for electron transport in molecular electronic devices based on Green's function scattering theory. It allows to describe both elastic and inelastic electron transport processes at first principles levels of theory, and to treat devices with metal electrodes either chemically or physically bonded to the molecules on equal footing. Special attention has been paid to understand the molecular length dependence of current-voltage characteristics of molecular junctions. Effects of external electric fields have been taken into account non-perturbatively, allowing to treat electrochemical gate-controlled single molecular field effect transistors for the first time. Inelastic electron tunneling spectroscopy of molecular junctions has been simulated by including electron-vibration couplings. The calculated spectra are often in excellent agreement with experiment, revealing detailed structure information about the molecule and the bonding between molecule and metal electrodes that are not accessible in the experiment.

    An effective central insertion scheme (CIS) has been introduced to study electronic structures of nanomaterials at first principles levels. It takes advantage of the partial periodicity of a system and uses the fact that long range interaction in a big system dies out quickly. CIS method can save significant computational time without loss of accuracy and has been successfully applied to calculate electronic structures of one- , two- , and three-dimensional nanomaterials, such as sub-116 nm long conjugated polymers, sub-200nm long single-walled carbon nanotubes, sub-60 base pairs DNA segments, nanodiamondoids of sub-7.3nm in diameter and Si-nanoparticles of sub-6.5nm in diameter at the hybrid density functional theory level. The largest system under investigation consists of 100,000 electrons. The formation of energy bands and quantum confinement effects in these nanostructures have been revealed. Electron transport properties of polymers, SWCNTs and DNA have also been calculated.

  • 16.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    et al.,
    Quantum confinement in nano-diamondoidsInngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114Artikkel i tidsskrift (Annet vitenskapelig)
  • 17.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Gao, B.
    Hu, Z. P.
    Lu, Wei
    Wu, Z. Y.
    Yang, J. L.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy2010Inngår i: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, nr 25, s. 253110-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report hybrid density functional theory calculations for inelastic electron tunneling spectroscopy (IETS) of a single metallofullerene Gd@C-82. It is found that the metal atom inside the carbon cage can have significant impact on the IETS spectral profiles of the system, by modulating both the vibration and electron density. It is demonstrated that the IETS signals are very sensitive to the changes in the metal position and charge states, so that provide a unique tool for identifying the metal-cage coupling in metallofullerenes. (C) 2010 American Institute of Physics. [doi:10.1063/1.3455905]

  • 18.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Han, Tiantian
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Fu, Ying
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Ab initio study of energy band structures of GaAs nanoclusters2009Inngår i: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, nr 9Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Electronic states and optical transitions of hydrogen terminated GaAs nanoclusters up to 16.9 nm in diameter were studied using a large-scale quantum chemistry approach called central insertion scheme by which the quantum confinement effect is shown to quantitatively agree with experimental results. The ab initio study further reveals that the effective mass of the conduction-band electron (valence-band hole) in the GaAs nanocluster is larger (smaller) than the bulk material value.

  • 19.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Kula, Mathias
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Lu, W.
    National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    First-principles simulations of inelastic electron tunneling spectroscopy of molecular electronic devices2005Inngår i: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 5, nr 8, s. 1551-1555Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Inelastic electron tunneling spectroscopy (IETS) is a powerful experimental tool for studying the molecular and metal contact geometries in molecular electronic devices. A first-principles computational method based on the hybrid density functional theory is developed to simulate the IETS of realistic molecular electronic devices. The calculated spectra of a real device with an octanedithiolate embedded between two gold contacts are in excellent agreement with recent experimental results. Strong temperature dependence of the experimental IETS spectra is also reproduced. It is shown that the IETS is extremely sensitive to the intramolecular conformation and the molecule-metal contact geometry changes. With the help of theoretical calculations, it has finally become possible to fully understand and assign the complicated experimental IETS and, more importantly, provide the structural information of the molecular electronic devices.

  • 20.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Kula, Mathias
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices2006Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, nr 3, s. 034708-1-034708-10Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)(8)S], and octanedithiolate [S(CH2)(8)S] bonded to gold electrodes, are in very good agreement with experimental measurements.

  • 21.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Kula, Mathias
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Molecular modeling of inelastic electron transport in molecular junctions2008Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, nr 37Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.

  • 22.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Liu, Kai
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Lu, W.
    National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures2006Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, nr 21, s. 214711-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An effective elongation method has been developed to study electronic structures and electron transport properties of nanoelectronic and bioelectronic devices at a hybrid density functional theory level. It enables to treat finite nanostructures consisting of as many as 28 000 electrons and has been successfully applied to sub-120-nm-long conjugated polymers, sub-60-nm-long single-walled carbon nanotubes, and 30 base-pair DNA molecules. The calculated current-voltage characteristics of different systems are found to be in good agreement with the experiments. Some unexpected behaviors of these nanosized devices have been discovered.

  • 23.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Liu, Kai
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Lu, Wei
    Luo, Yi
    Coherent Electron Transport in DNA MoleculesManuskript (preprint) (Annet vitenskapelig)
  • 24.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512). KTH, Skolan för bioteknologi (BIO), Centra, Albanova VinnExcellence Center for Protein Technology, ProNova. Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, China Kai Liu.
    Liu, Kai
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Centra, Albanova VinnExcellence Center for Protein Technology, ProNova. KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Luo, Yi
    An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures (vol 124, pg 214711, 2006)2006Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, nr 14, artikkel-id 149902Artikkel i tidsskrift (Fagfellevurdert)
  • 25.
    Jiang, Jun
    et al.
    KTH, Tidigare Institutioner                               , Kemi.
    Lu, W.
    Natl. Lab. for Infrared Physics, Shanghai Inst. of Technical Physics, Chinese Academy of Sciences.
    Luo, Yi
    KTH, Tidigare Institutioner                               , Kemi.
    Length dependence of coherent electron transportation in metal-alkanedithiol-metal and metal-alkanemonothiol-metal junctions2004Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 400, nr 4-6, s. 336-340Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We have applied the elastic-scattering Green's function theory to study the coherent electron transportation processes in both metal-alkanedithiol-metal (gold-[S(CH2)(n)S]-gold, n = 8-14) and metal-alkanemonothiol-metal (gold-[H(CH2)(n)S]-gold, n = 814) at the hybrid density functional theory level. It is shown that the current decreases exponentially with the molecular length. At the low temperature limit the electron decay rate, beta, for alkanedithiol junction is found to be around 0.30/CH2 at 1.0 V bias, much smaller than the calculated value of 0.60/CH2 for alkanemonothiol junction. The decay rate for alkanedithiol junction at the room temperature is neither sensitive to the activation of the Au-S stretching vibrational mode nor to the external bias. The calculated current-voltage characteristics and decay rates for both junctions are in excellent agreement with the corresponding experimental results.

  • 26.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Lu, Wei
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    First-Principles Study of Electron Transport in Single-Walled Carbon Nanotubesthat are 2 to 22 nm in Length.Artikkel i tidsskrift (Annet vitenskapelig)
  • 27.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Smith, Joshua R.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Grennberg, Helena
    Ottosson, Henrik
    Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires2011Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, nr 3, s. 785-790Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    On the basis of density functional theory calculations, we have designed three classes of multidecker bis(benzene)chromium molecular wires with -(arene-chromium(0)-arene)- sandwich complexes as monomer units. The arene fragments of the wires are either [2.2]paracyclophane (class-1), biphenylene (class-2), or biphenyl (class-3) compounds with two strongly coupled benzene rings. The wires are rigid (class-1) or highly flexible (class-3), and they are realistic synthetic targets as the bonding at each Cr-(0) atom satisfies the 18-electron rule. The Cr-(0) atoms couple strongly with the arene units giving a "quasi-band" that stems from the highest occupied molecular orbital (HOMO) of the monomers, a HOMO sub-band in which the orbitals are highly delocalized indicating metal/pi-conjugation. Moreover, the HOMO energies are close to the Fermi energy of the metal electrodes used (Zn(111)), and therefore, injected electrons can easily tunnel through the wires. The metal of the electrodes was selected so that its Fermi level is located slightly above the HOMO energies of the wires. High conductivity and very slow decay of conductance with increased length are found for all three wire classes, making them suitable for molecular electronics applications. Class-2 and class-3 wires display high conformational flexibilities and, simultaneously, only modest conformational dependence of the conductance. These wires therefore function as molecular electrical cords, i.e., molecules which are easily twisted and coiled and for which the conductance displays only modest conformational dependence.

  • 28.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Sun, Lian
    Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China.
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Han, Tiantian
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Wu, Ziyu
    Institute of High Energy Physics, Chinese Academy of Sciences, Beijing.
    Lu, Wei
    National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences.
    Yang, Jinlong
    Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    A magic structural factor in hydrogen-terminated nanodiamond clustersInngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114Artikkel i tidsskrift (Annet vitenskapelig)
  • 29.
    Jiang, Jun
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Sun, Lian
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Wu, Ziyu
    Lu, Wei
    Yang, Jinlong
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters2010Inngår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 108, nr 9, s. 094303-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Size-dependent quantum confinement effect on electronic structure of hydrogen-terminated carbon nanodiamond (ND) cluster has been investigated at the hybrid density functional theory level. Large scale all-electron calculations have been carried out for ND clusters of 0.76 nm (29 carbons) to 7.3 nm (20 959 carbons) in diameter. It is demonstrated that the quantum confinement effect in these clusters shows strong structural dependence. An important structural factor, describing the ratio between the number of atoms within the inner core and outer shell of the cluster, is identified which dictates the size-dependent behavior of the electronic states. For ND clusters with diameter smaller than 1.5 nm, the core-shell ratio changes fast with the increase in cluster size, and the evolution of electronic properties does not follow conventional quantum confinement models. For ND clusters exceeding the threshold of 1.5 nm in diameter, the change in the core-shell ratio saturates and quantum confinement effect becomes visible. Electronic states within the inner core and surface show different size dependence, but a general formula is proposed and describes their structure dependent quantum confinement effects. This formula provides useful insights into quantum confinement behavior in ND clusters, and thereby leads to important physical property information. The calculated electron effective masses for core and surface states of ND clusters are in very good agreement with the experiments.

  • 30.
    Kula, Mathias
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Lu, Wei
    National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Effects of Hydrogen Bonding on Current−Voltage Characteristics of Molecular Junctions2006Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, nr 19, s. 194703-1-194703-7Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We present a first-principles study of hydrogen bonding effect on current-voltage characteristics of molecular junctions. Three model charge-transfer molecules, 2'-amino-4,4'-di(ethynylphenyl)-1-benzenethiolate (DEPBT-D), 4,4'-di(ethynylphenyl)-2'-nitro-1-benzenethiolate (DEPBT-A), and 2'-amino-4,4'-di(ethynylphenyl)-5'-nitro-1-benzenethiolate (DEPBT-DA), have been examined and compared with the corresponding hydrogen bonded complexes formed with different water molecules. Large differences in current-voltage characteristics are observed for DEPBT-D and DEPBT-A molecules with or without hydrogen bonded waters, while relatively small differences are found for DEPBT-DA. It is predicted that the presence of water clusters can drastically reduce the conductivities of the charge-transfer molecules. The underlying microscopic mechanism has been discussed.

  • 31.
    Kula, Mathias
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    A molecular view on electron transport in molecular electronic devices2008Inngår i: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, Vol. 5, nr 4, s. 401-421Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    A review of a typical Green's function based scattering theory model for molecular electronics is presented. It focuses on the description of central part of the molecular devices, namely the molecule-metal junction. It allows to combine with various advanced density functional theory approaches to model elastic and inelastic electron transport properties of a variety of single molecular devices. It can treat the molecular junctions with either chemically or physically bonded molecular interfaces on equal footing and is fairly insensitive to the choice of functionals and basis sets. The method can capture the fundamental physics behind the electron transport properties and largely reproduce many experimental results for nonlinear current-voltage characteristics, inelastic electron tunneling spectroscopy, and single molecule field-effect transistors.

  • 32.
    Kula, Mathias
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Probing molecule-metal bonding in molecular junctions by inelastic electron tunneling spectroscopy2006Inngår i: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 6, nr 8, s. 1693-1698Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We present first-principles calculations for the inelastic electron tunneling spectra ( IETS) of three molecules, 1-undecane thiol (C11), alpha, omega-bis(thioacetyl)oligophenylenethynylene (OPE), and alpha,omega-bis(thioacetyl) oligophenylenevinylene (OPV), sandwiched between two gold electrodes. We have demonstrated that IETS is very sensitive to the bonding between the molecule and electrodes. In comparison with experiment of Kushmerick et al. (Nano Lett. 2004, 4, 639), it has been concluded that the C11 forms a strong chemical bond, while the bonding of the OPE and OPV systems are slightly weaker. All experimental spectral features have been correctly assigned.

  • 33.
    Kula, Mathias
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Temperature dependence of inelastic electron transport in molecular junctionsManuskript (Annet vitenskapelig)
  • 34.
    Su, Wenyong
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Lu, Wei
    National Key Lab. for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    First-principles study of electrochemical gate-controlled conductance in molecular junctions2006Inngår i: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 6, nr 9, s. 2091-2094Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A first-principles computational method is developed to study the electrochemical gate-controlled conductance in molecular junctions. It has been applied to a single molecular field-effect transistor made by a perylene tetracaboxylic diimide molecule connected to gold electrodes and has successfully reproduced the experimentally observed huge gate voltage effect on the current. It is found that such a significant gain is a result of the large polarization of the molecule induced by the huge local electrical field generated by the electrochemical gate. The resonant electron tunneling through unoccupied molecular orbitals is shown to be the dominant transport process.

  • 35.
    Su, Wenyong
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    A generalized quantum chemical approach for modeling of single molecular field effect transistors2005Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690Artikkel i tidsskrift (Annet vitenskapelig)
  • 36.
    Su, Wenyong
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths2005Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 412, nr 4-6, s. 406-410Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The coherent electron transportation properties of the gold-oligophenylene-gold junctions of different lengths have been studied by means of a generalized quantum chemical approach. The experimentally measured length dependence of current flow in the junctions has been well reproduced by the hybrid density functional theory calculations. It is found that the current-voltage characteristics of the junctions depend strongly on the metal-molecule bonding distances. With the help of the calculations, the possible gold-molecule bonding distances in the experimental devices are identified.

  • 37.
    Su, Wenyong
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Understanding the Performance of a Single Molecular Field Effect Transistor by First Principles Modeling2006Inngår i: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118Artikkel i tidsskrift (Annet vitenskapelig)
  • 38. Yuesheng, Ning
    et al.
    Jun, Jiang
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Ziliang, Shi
    Qiang, Fu
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
    Jianzhao, Liu
    Yi, Luo
    Ben Zhong, Tang
    Nian, Lin
    Single molecule's conductance depending on its orientation2009Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, nr 1, s. 26-30Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Single molecules of 1,1,2,3,4,5-hexaphenylsilole adsorbed on Cu(111) have been investigated using low-temperature scanning tunneling microscopy, scanning tunneling spectroscopy, and quantum chemistry calculations. Two adsorption states have been identified, showing distinctive tunneling conductance. The molecules can switch their states under tip influence. Theoretical calculations indicate that the two states are associated with molecules adsorbed at two 90°-rotated orientations, and the tunneling conductance is attributed to molecular orbitals that spatially bridge tip-to-substrate gap. Our findings demonstrate a decisive dependence of single-molecule conductance on the molecular orientation with respect to electrodes.

  • 39.
    Zhang, Igor Ying
    et al.
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Gao, Bin
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    Xu, Xin
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
    The RRS-PBC Method: Bridge Finite Cluster to Crystalline Bulk SolidInngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448Artikkel i tidsskrift (Annet vitenskapelig)
  • 40. Zhong, H. M.
    et al.
    Liu, Q.
    Jiang, Jun
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    Sun, G. Y.
    Luo, Yi
    KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
    A first principles study on optical transparency mechanism in Dy doped alpha-SiAlON ceramics2009Inngår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 106, nr 9Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Dy doped alpha-SiAlON ceramics prepared by the hot-pressing method show a high optical transmittance value, >70%, in the infrared region of 1.5-4.5 mu m. First principles calculations have been carried out to reveal the underlying transparency mechanism. It is found that the valence shell of doped Dy atoms interacts strongly with the doping states of alpha-SiAlON, resulting in the increase in the optical gap from 0.4 to 1.1 eV, which suppresses the photoabsorption in the wavelength region longer than 1.0 mu m and leads to the good transparency property. The calculated optical transmission spectra are in good agreement with the corresponding experiments.

1 - 40 of 40
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