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  • 1. Carniato, S.
    et al.
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Role of differential correlation energy in core ionization of pyrrole and pyridine2005In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 142, no 2, p. 163-171Article in journal (Refereed)
    Abstract [en]

    DeltaHartree-Fock (DeltaHF) and DeltaKohn-Sham (DeltaKS) orbital theories are used to calculate C(1s) and N(1s) core electron binding energies and chemical shifts of pyrrole and pyridine molecules. As a result, combination of DeltaKS and B3LYP functional appears as a very promising approach for the determination of the core excitation/ionization energies. For the carbon series in pyridine, electronic correlation is essential in correctly predicting the relative shifts among carbon atoms. A strong dynamical differential correlation energy for carbon and nitrogen has been revealed and can be related to the large magnitude of electronic transfer from ligands to the core ionized site.

  • 2. Carniato, Stéphane
    et al.
    Taïeb, Richard
    Journel, Loïc
    Guillemin, Renaud
    Stolte, Wayne C.
    Lindle, Dennis W.
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Simon, Marc
    Resonant X-ray Raman scattering on molecules: A benchmark study on HCl2010In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 181, no 2-3, p. 116-120Article in journal (Refereed)
    Abstract [en]

    Resonant X-ray Raman scattering is a powerful tool to study molecular dynamics and subtle chemical effects like the molecular field beyond vibrational and lifetime limitations. Using this technique in the tender X-ray region, gas phase HCl is studied as a benchmark molecule for other compounds like freons, which play an important role in physical-chemical properties of the ozone layer of atmosphere.

  • 3. Dong, C. L.
    et al.
    Mattesini, M.
    Augustsson, A.
    Wen, X. G.
    Zhang, W. X.
    Yang, S. H.
    Persson, C.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Luning, J.
    Chang, C. L.
    Guo, J. H.
    Electronic structure and surface structure of Cu2S nanorods from polarization dependent X-ray absorption spectroscopy2006In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 151, no 1, p. 64-70Article in journal (Refereed)
    Abstract [en]

    Highly aligned CuS nanorods have been studied by polarization dependent X-ray absorption spectroscopy. In contrast to bulk Cu2S, strong s, p, and d hybridization is found in the nanorods. The polarization dependence shows a predominant d(z2) character of Cu 3d states. Ab initio multiple-scattering calculations confirm the strong hybridization, and reveal that CuS nanorods are grown along the z-axis of chalcocite structure with Cu-7 and Cu-10 sites being the main building blocks. The hybridized absorption peak in the nanorods is shifted towards lower energies for smaller diameter of nanorods, which is attributed to surface reconstruction due to strong Cu-Cu interactions on the Cu-rich surface of the nanorods.

  • 4. Feifel, R.
    et al.
    Baev, Alexander
    KTH, Superseded Departments, Chemistry.
    Gel'mukhanov, Faris
    KTH, Superseded Departments, Chemistry.
    Ågren, Hans
    KTH, Superseded Departments, Chemistry.
    Andersson, M.
    Ohrwall, G.
    Piancastelli, M. N.
    Miron, C.
    Sorensen, S. L.
    de Brito, A. N.
    Bjorneholm, O.
    Karlsson, L.
    Svensson, S.
    Role of stray light in the formation of high-resolution resonant photoelectron spectra: an experimental and theoretical study of N-22004In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 134, no 1, p. 49-65Article in journal (Refereed)
    Abstract [en]

    We show that the undular stray light, diffusely scattered by the optical system of a synchrotron beamline, can play an important role in the formation of high-resolution resonant photoelectron (RPE) spectra. The influence of the stray light is mediated through the Stokes doubling effect, with the Lorentzian tail of the spectral function being replaced by a more complicated form. This effect is shown to appear in the high-resolution resonant photoelectron spectrum of the N-2 molecule in which the spectral shape of the non-Raman (NR) bands differs qualitatively for the A(2)Pi(u) and X(2)Sigma(g)(+) final states. A particularly large enhancement of the non-Raman Stokes line is observed for the A-state while the picture is inverted for the X-state where the non-Raman band is suppressed. It is shown that the resonant photoemission profile is affected by two qualitatively different detunings, the detuning of the monochromatized line relative to the photoabsorption line and the detuning of the undulator harmonic relative to the same reference line. The experimental data show that the relative intensity of the non-Raman line strongly depends on the tuning of the undulator harmonic with respect to the selected monochromator bandpass, leading to a strong decrease of the Stokes line intensity for certain undulator detunings. A clear red-shift asymmetry for the decrease in the Stokes line intensity is observed when the monochromator line is detuned towards negative photon frequencies, whereas the picture is reverted for the situation of a positively detuned monochromator line. The results show the necessity to control the stray light and to investigate both the Raman and non-Raman contributions to the spectral profiles in order to avoid misinterpretation and in order to make full use of the information available in resonant photoemission spectra of molecules.

  • 5.
    Gel'mukhanov, Faris
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Kimberg, Victor
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Liu, X. J.
    Prumper, G.
    Tanaka, T.
    Hoshino, M.
    Tanaka, H.
    Ueda, K.
    Young's double-slit experiment using two-center core-level photoemission: Photoelectron recoil effects2007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 156, p. 265-269Article in journal (Refereed)
    Abstract [en]

    Core-level photoemission from N-2 can be considered an analogue of Young's double-slit experiment (YDSE) in which the double-slit is replaced by a pair of N 1s orbitals. The measured ratio between the 1 sigma(g) and 1 sigma(u) photoionization cross-sections oscillates as a function of photoelectron momentum, due to two-center YDSE interference, exhibiting a remarkable dependence on the vibrational sub-levels of the core ionized state. We theoretically demonstrate that the recoil of the photoelectron given to the ionized N atom strongly influences this interference pattern. The reason for this is that the momentum transfer affects the phases of the photoionization amplitudes.

  • 6. Giangrisostomi, Erika
    et al.
    Ovsyannikov, Ruslan
    Sorgenfrei, Florian
    Zhang, Teng
    Lindblad, Andreas
    Sassa, Yasmine
    Cappel, Ute B.
    Leitner, Torsten
    Mitzner, Rolf
    Svensson, Svante
    Martensson, Nils
    Foehlisch, Alexander
    Low Dose Photoelectron Spectroscopy at BESSY II: Electronic structure of matter in its native state2018In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 224, no SI, p. 68-78Article in journal (Refereed)
    Abstract [en]

    The implementation of a high-transmission, angular-resolved time-of-Right electron spectrometer with a 1.25 MHz pulse selector at the PM4 soft X-ray dipole beamline of the synchrotron BESSY II creates unique capabilities to inquire electronic structure via photoelectron spectroscopy with a minimum of radiation dose. Solid-state samples can be prepared and characterized with standard UHV techniques and rapidly transferred from various preparation chambers to a 4-axis temperature-controlled measurement stage. A synchronized MHz laser system enables excited-state characterization and dynamical studies starting from the picosecond timescale. This article introduces the principal characteristics of the PM4 beamline and LowDosePES end-station. Recent results from graphene, an organic hole transport material for solar cells and the transition metal dichalcogenide MoS2 are presented to demonstrate the instrument performances. (C) 2017 The Authors. Published by Elsevier B.V.

  • 7. Giovanelli, L.
    et al.
    Papageorgiou, N.
    Terzian, G.
    Layet, J. M.
    Mossoyan, J. C.
    Mossoyan-Deneux, M.
    Göthelid, Mats
    KTH, Superseded Departments, Materials Science and Engineering.
    Le Lay, G.
    Electronic structure of self-assembled organic/inorganic semiconductor interfaces: lead phthalocyanine on InSb and InAs(100)-4X2/c(8 X2)2001In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 114, p. 375-381Article in journal (Refereed)
    Abstract [en]

    The interfacial properties of ultra thin films of lead-phthalocyanine deposited in situ onto InSb and InAs(100)-4X2/c(8X2) clean surfaces have been studied by synchrotron radiation core level and valence band photoelectron spectroscopy. The interaction between the overlayers and the substrates was determined upon analyzing the changes in the photoemission spectra between room and higher annealing temperatures, leading to ordered monolayer films. While weaker than on other substrates, a reactivity is nevertheless present: the organic macrocycle preserves its integrity up to 320 degreesC but the Pb central atom first leaves the molecules most probably to be incorporated in the substrate surface, before being desorbed at higher temperatures.

  • 8. Guo, J. H.
    et al.
    Augustsson, A.
    Kashtanov, Stepan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Spångberg, D.
    Nordgren, J.
    Hermansson, Kersti
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Augustsson, A.
    The interaction of cations and liquid water studied by resonant soft-X-ray absorption and emission spectroscopy2005In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 144, p. 287-290Article in journal (Refereed)
    Abstract [en]

    We report the soft-X-ray absorption and emission studies of NaCl, MgCl2, and AlCl3 in water solutions. The influences of cations on the water molecular structure can be seen as the absorption threshold edge shifted to high energy in the X-ray absorption spectra; the mixing of molecular orbital in 3a(1) symmetry is reinforced as the intensity of 3a(1) is further reduced; and the 1b(1)-emission peak shows the broadening and shift differently for Na+, Mg2+, and Al3+ water solutions, which indicates that the charge difference of the cations may not be the only playing role being responsible to the interactions between the cations and water molecules.

  • 9. Guo, J. -H
    et al.
    Kashtanov, Stepan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Soderstom, J.
    Glans, P. -A
    West, M.
    Learmonth, T.
    Chiou, J. -W
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Nordgren, J.
    Smith, K.
    Pong, W. -F
    Cheng, H.
    Griffiss, J. M.
    Electronic structure study of the bases in DNA duplexes by in situ photon-in/photon-out soft X-ray spectroscopy2010In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 181, no 2-3, p. 197-201Article in journal (Refereed)
    Abstract [en]

    Understanding protein functionality is of fundamental importance in biochemistry. Soft X-ray transitions, where the core-level vacancies are filled by the valence-orbital electrons, give direct information about the chemical bonding. Soft X-ray absorption and emission study of poly(dG) -poly(dC) in aqueous solutions can elucidate the relation between the structure and functionality of proteins. We report the N K-edge soft X-ray absorption (XAS) and resonant soft X-ray emission spectroscopy (XES) to characterize the electronic structure near the Fermi level of DNA duplexes to specify the charge migration mechanism. Since N atoms are included in only bases in DNA duplexes, the XES spectra excited from N Is to unoccupied states purely extract the electronic orbital features of the bases in DNA. The fact that N atoms in different bonding environments form well-defined structure has been determined. The experimental findings provide the evidence for the charge-hopping and/or charge-transfer effects in understanding of electric conduction in DNA duplexes when electrons pass through the pi* states of DNA bases.

  • 10. Guo, J. H.
    et al.
    Luo, Yi
    KTH, Superseded Departments, Biotechnology.
    Augustsson, A.
    Kashtanov, Stepan
    KTH, Superseded Departments, Chemistry.
    Rubensson, J. E.
    Shuh, D.
    Zhuang, V.
    Ross, P.
    Ågren, Hans
    KTH, Superseded Departments, Biotechnology.
    Nordgren, J.
    The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy2004In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 137-40, p. 425-428Article in journal (Refereed)
    Abstract [en]

    We have examined the influence of the intermolecular interaction on the local electronic structure by using X-ray absorption and emission spectra of liquid methanol, water, and their mixtures (in molar ratios of 9:1 and 7:3). We find a strong involvement of hydrogen bonding in the mixing of water and methanol molecules. The local electronic structure of water and methanol clusters, where water cluster is bridging within a 6-member open-ring structured methanol cluster, is separately determined. The experimental findings suggest an incomplete mixing of water-alcohol systems and a strong self- association between methanol chain and water cluster through hydrogen bonding. The enhancement of joint water-methanol open-ring structure owes the explanation to the loss of entropy of the aqueous solutions.

  • 11. Guo, Jinghua
    et al.
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Molecular structure in water and solutions studied by photon-in/photon-out soft X-ray spectroscopy2010In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 177, no 2-3, p. 181-191Article in journal (Refereed)
    Abstract [en]

    We demonstrate how X-ray emission spectroscopy can be used to elucidate the molecular structure of liquid water, liquid methanol, methanol-water mixtures, as well as cation-water solutions, and to reveal the influence of the intermolecular interaction on the local electronic structure of water molecules. By comparing X-ray emission spectra of the water molecule and liquid water, a strong involvement of the total-symmetric valence-orbital is found in the hydrogen bonding. The local electronic structure of water molecules under different broken hydrogen bonding situations can be separately determined. We find that molecules in the pure liquid methanol in a confined sample cell predominantly persist as hydrogen-bonded chains and rings with six and/or eight molecules of equal abundance. For water methanol solutions the evidence of incomplete mixing is observed at the microscopic level, which provides a new explanation for a smaller entropy increase in the solution due to water molecules bridging methanol chains to form rings. Further, the influences of cations on the water molecular structure have been studied by the X-ray absorption and emission spectra. (C) 2010 Elsevier B.V. All rights reserved.

  • 12. Itala, E
    et al.
    Ha, D T
    Kooser, K
    Huels, M A
    Rachlew, Elisabeth
    KTH, School of Engineering Sciences (SCI), Physics, Atomic and Molecular Physics.
    Nommiste, E
    Joost, U
    Kukk, E
    Molecular fragmentation of pyrimidine derivatives following site-selective carbon core ionization2011In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 184, no 3-6, p. 119-124Article in journal (Refereed)
    Abstract [en]

    Ionization-site-dependent fragmentation of three cyclic biomolecules - uracil, 5-bromouracil and thymine - has been studied using electron-energy-resolved photoelectronphotoion-photoion coincidence spectroscopy. Previous studies concerning ionization site dependent fragmentation have mainly been carried out with linear molecules. The results reported here show that all studied molecules have dicationic fragmentation channels whose intensity depends on the initial core-ionization site, although these channels cover only a relatively small fraction of the total fragment yield. The present study shows on one hand, that it is often the surrounding bond(s) of the ionized atom that will break following the initial core ionization, and on the other hand, that some specific fragmentation channels can display strong site-dependency where there is no direct correlation between the ionization site and the bond breakage locations.

  • 13. KANSKI, J
    et al.
    NILSSON, PO
    KARLSSON, Ulf O
    KTH, School of Information and Communication Technology (ICT).
    QU, H
    PHOTOEMISSION-STUDIES OF THE GAAS(100)-4X1 SURFACE1990In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 52, p. 133-138Article in journal (Refereed)
  • 14. Kimberg, Victor
    et al.
    Miron, Catalin
    Molecular potentials and wave function mapping by high-resolution electron spectroscopy and ab initio calculations2013In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 195, p. 301-306Article in journal (Refereed)
    Abstract [en]

    The recent development of high brightness 3rd generation soft X-ray sources and high energy resolution electron spectrometers made it possible to accurately trace quantum phenomena associated to the vibrational dynamics in core-excited molecules. The present paper reviews the recent results on mapping of vibrational wave functions and molecular potentials based on electron spectroscopy. We discuss and compare the mapping phenomena in various systems, stressing the advantages of the resonant X-ray scattering for studying of the nuclear dynamics and spectroscopic constants of small molecules. The experimental results discussed in the paper are most often accompanied by state-of-the-art ab initio calculations allowing for a deeper understanding of the quantum effects. Besides its fundamental interest, the vibrational wave function mapping is shown to be useful for the analysis of core- and valence-excited molecular states based on the reflection principle.

  • 15. Laukkanen, P.
    et al.
    Punkkinen, Marko Patrick John
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Ahola-Tuomi, M.
    Lång, J.
    Schulte, K.
    Pietzsch, A.
    Kuzmin, M.
    Sadowski, J.
    Adell, J.
    Perälä, R. E.
    Ropo, M.
    Kokko, K.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Pessa, M.
    Väyrynen, I. J.
    Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces2010In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 177, no 1, p. 52-57Article in journal (Refereed)
    Abstract [en]

    We have studied In-stabilized c(8 2)-reconstructed InAs(1 0 0) and InSb(1 0 0) semiconductor surfaces, which play a key role in growing improved III-V interfaces for electronics devices, by core-level photoelectron spectroscopy and first-principles calculations. The calculated surface core-level shifts (SCLSs) for the zeta and zeta a models, which have been previously established to describe the atomic structures of the III-V(1 00)c(8 x 2) surfaces, yield hitherto not reported interpretation for the As 3d, In 4d, and Sb 4d core-level spectra of the III-V(1 00)c(8 x 2) surfaces, concerning the number and origins of SCLSs. The fitting analysis of the measured spectra with the calculated zeta and zeta a SCLS values shows that the InSb spectra are reproduced by the zeta SCLSs better than by the zeta a SCLSs. Interestingly, the zeta a fits agree better with the InAs spectra than the zeta fits do, indicating that the zeta a model describes the InAs surface better than the InSb surface. These results are in agreement with previous X-ray diffraction data. Furthermore, an introduction of the complete-screening model, which includes both the initial and final state effects, does not improve the fitting of the InSb spectra, proposing the suitability of the initial-state model for the SCLSs of the III-V(1 0 0)c(8 x 2) surfaces. The found SCLSs are discussed with the ab initio on-site charges.

  • 16. Liu, X. J.
    et al.
    Prumper, G.
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Cherepkov, N. A.
    Tanaka, H.
    Ueda, K.
    Young's double-slit experiment using two-center core-level photoemission: Photoelectron scattering effects2007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 156, p. 73-77Article in journal (Refereed)
    Abstract [en]

    Core-level photoemission from N-2 can be considered as an analogue of Young's double-slit experiment (YDSE) in which the double-slit is replaced by a pair of N 1s orbitals. N 1s photoelectron spectra of N-2 are measured in the extended photon energy region up to similar to 1 keV at unprecedented resolution. The measured ratio between the 1 sigma(g) and 1 sigma(u) photoionization cross-sections oscillates as a function of electron momentum due to interference effects analogue to YDSE. We found a shift of the interference pattern with respect to a prediction by a simple model for coherent two-center emission, the Cohen-Fano formula, and attributed it to photoelectron scattering by the neighboring atom. We demonstrate that the shift can be used to determine the scattering phase of the photoelectron.

  • 17. Lundgren, E.
    et al.
    Gustafson, J.
    Resta, A.
    Weissenrieder, Jonas
    Maxlab.
    Mikkelsen, A.
    Andersen, J. N.
    Kohler, L.
    Kresse, G.
    Klikovits, J.
    Biederman, A.
    Schmid, M.
    Varga, P.
    The surface oxide as a source of oxygen on Rh(111)2005In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 144, no SI, p. 367-372Article in journal (Refereed)
    Abstract [en]

    The reduction of a thin surface oxide on the Rh(1 1 1) surface by CO is studied in situ by photoemission spectroscopy, scanning tunneling microscopy, and density functional theory. CO molecules are found not to adsorb on the surface oxide at a sample temperature of 100 K, in contrast to on the clean and chemisorbed oxygen covered surface. Despite this behavior, the surface oxide may still be reduced by CO, albeit in a significantly different fashion as compared to the reduction of a phase containing only chemisorbed on surface oxygen. The experimental observations combined with theoretical considerations concerning the stability of the surface oxide, result in a model of the reduction process at these pressures suggesting that the surface oxide behaves as a source of oxygen for the CO-oxidation reaction.

  • 18. Olovsson, W.
    et al.
    Abrikosov, I. A.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Core level shift in random CuPd and AgPd alloys by the complete screening picture2002In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 127, no 02-jan, p. 65-69Article in journal (Refereed)
  • 19. Olovsson, Weine
    et al.
    Marten, Tobias
    Holmström, Erik
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Abrikosov, Igor A.
    First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids2010In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 178-179, no C, p. 88-99Article in journal (Refereed)
    Abstract [en]

    We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in X-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented.

  • 20. Panda, S. K.
    et al.
    Di Marco, I.
    Delin, Anna
    KTH, Centres, SeRC - Swedish e-Science Research Centre. KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Eriksson, O.
    Correlated electronic structure of CeN2016In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 208, p. 111-115Article in journal (Refereed)
    Abstract [en]

    We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson-Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  • 21. Plashkevych, O.
    et al.
    Ågren, Hans
    KTH, Superseded Departments, Biotechnology.
    Karlsson, L.
    Pettersson, L. G. M.
    Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials2000In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 106, no 1, p. 51-63Article in journal (Refereed)
    Abstract [en]

    Motivated by the success in computing X-ray photoelectron binding energies and chemical shifts in the core region we apply the Kohn-Sham density functional and transition potential methodology to calculations of binding energies in the valence electron region. Accurate predictions of binding energies over a large energy interval are obtained for a set of molecules for which the quasi-particle approximation holds, but which still have been considered notoriously difficult. The accuracy is found to be a few tenths of an eV in the outermost valence region, slightly poorer in the intermediate region, and seems to be maintained with increasing size of the system.

  • 22.
    Privalov, Timofei
    et al.
    KTH, Superseded Departments, Chemistry.
    Gel'mukhanov, Faris
    KTH, Superseded Departments, Biotechnology.
    Ågren, Hans
    KTH, Superseded Departments, Biotechnology.
    X-Ray absorption and photoionization of laser excited molecules2003In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 129, no 1, p. 43-54Article in journal (Refereed)
    Abstract [en]

    This study presents theory and simulations of X-ray absorption and X-ray photoionization spectra of optically excited molecules. The simulations are carried out within a two-step excitation model in which the laser radiation prepares an optically excited state which subsequently is core-electron excited by X-rays. The model makes use of a newly derived time-dependent theory based on the Nozieres-De Dominicis equations. It describes the valence electron relaxation of the optically excited state in the field of the core hole and the implication of this relaxation on the formation of the X-ray spectra. It is found that an optical excitation results in a significant general enhancement of two-electron transitions giving rise to shake-up and shake-down type spectral lines in the X-ray spectra. The excitonic character of the optically excited states is found to considerably influence the formation of the X-ray spectral profile, something that is strongly size- and site-dependent.

  • 23. QU, H
    et al.
    KANSKI, J
    NILSSON, PO
    KARLSSON, Ulf O
    KTH, School of Information and Communication Technology (ICT).
    VALENCE BANDS AND SURFACE-STATES OF CDTE(110)1990In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 52, p. 149-154Article in journal (Refereed)
  • 24.
    Sassa, Y.
    et al.
    Uppsala Univ, Dept Phys & Astron, Box 530, S-75121 Uppsala, Sweden.;Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland..
    Månsson, Martin
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Forslund, Ola K
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Tjernberg, Oscar
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Pomjakushin, V.
    Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland..
    Ofer, O.
    TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada..
    Ansaldo, E. J.
    TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada..
    Brewer, J. H.
    TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada..
    Umegaki, I.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan..
    Higuchi, Y.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan..
    Ikedo, Y.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan.;KEK, Muon Sci Lab, Tsukuba, Ibaraki 3050801, Japan..
    Nozaki, H.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan..
    Harada, M.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan..
    Watanabe, I.
    RIKEN Nishina Ctr, Adv Meson Sci Lab, 2-1 Hirosawa, Wako, Saitama 3510198, Japan..
    Sakurai, H.
    Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan..
    Sugiyama, J.
    Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan..
    The metallic quasi-1D spin-density-wave compound NaV2O4 studied by angle-resolved photoelectron spectroscopy2018In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 224, p. 79-83Article in journal (Refereed)
    Abstract [en]

    Angle-resolved photoelectron spectroscopy has been used to follow the valence band and near Fermi edge electronic band structure in the quasi-1D compound NaV2O4. In this current study we have acquired the very first high-quality, high-resolution ARPES data from this material. Our data clearly reveal two distinct dispersive bands that cross the Fermi level at different k(F). This is a clear signature that the electronic properties of this material is affected by the presence of a mixed valence state on the different vanadium chains and possibly also the low-temperature magnetic spin order.

  • 25. Simon, M.
    et al.
    Journel, L.
    Guillemin, R.
    Stolte, W. C.
    Minkov, Ivaylo
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Salek, Pawel
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Carniato, S.
    Taieb, R.
    Hudson, A. C.
    Lindle, D. W.
    Elastic peak of K shell excited HCl molecule: Comparison HCl-DCl - Experiment and theory2007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 155, no 1-3, p. 91-94Article in journal (Refereed)
    Abstract [en]

    Fermosecond dynamics has been recently observed by resonant X-ray Raman scattering (RXRS) after excitation along the dissociative Cl 1s -> 6 sigma* resonance of gas phase HCl. In this paper, we show a method to take into account and correct for self-absorption of the elastic peak, in order to allow for quantitative comparison with theory. We have performed measurements on the DCl molecule exhibiting ultrafast nuclear motion. A comparison between HCl and DCl is presented.

  • 26. Stankiewicz, M.
    et al.
    Riu, Jaume Rius I.
    KTH, Superseded Departments, Physics.
    Ruiz, J. Alvarez
    KTH, Superseded Departments, Physics.
    Erman, Peter
    KTH, Superseded Departments, Physics.
    Hatherly, P.
    Kivimaki, Antti
    KTH, Superseded Departments, Physics.
    Garcia, E. Melero
    KTH, Superseded Departments, Physics.
    Rachlew, Elisabeth
    KTH, Superseded Departments, Physics.
    Relaxation dynamics of SF6 studied by energy-resolved electron ion coincidence technique2004In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 137-40, p. 369-375Article in journal (Refereed)
    Abstract [en]

    The mass spectra from the SF6 molecule acquired by energy-resolved electron ion coincidence (EREICO) technique using (1t(1g) + [5t(1u),1t(2u)]), (3e(g) + 1t(2g)), 4t(1u), and 5a(1g) electrons after both valence and S 2p(-1) 6a(1g) core excitation reveal a strong selectivity in the dissociation from these states. From the comparison of the obtained spectra, the influence of the core-excited state in the relaxation pathway of the molecule is studied. The S 2p --> 6a(1g) core excitation does not affect the relaxation dynamics after participator Auger decay to the (1t(1g) + [5t(1u),1t(2u)])(-1) and (4t(1u))(-l) states, but it alters the relaxation dynamics after participator Auger decay to the (3e(g) + 1t(2g))(-1) and (5a(1g))(-1) states with respect to the decay processes after direct excitation of the same orbitals. These observations point to core excitation induced dissociation in the SF6 molecule.

  • 27.
    Suchodolskis, Arturas
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Karpus, V.
    Kanski, J.
    Ilver, L.
    Göthelid, Mats
    KTH, Superseded Departments, Microelectronics and Information Technology, IMIT.
    Karlsson, Ulf O.
    KTH, Superseded Departments, Microelectronics and Information Technology, IMIT.
    Photoemission studies of Mg and Rb layers on Zn(0001)2004In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 137-40, p. 189-192Article in journal (Refereed)
    Abstract [en]

    The electronic structure of the clean Zn(0 0 0 1) surface is studied by angle resolved photoemission. An earlier detected surface state at the surface Brillouin zone centre is confirmed and a new surface state is found at the surface Brilluoin zone boundary. The surface electronic structure of Zn is found to be similar to the that of Cd. Evaporation of thin films of Mg and Rb onto the Zn(0 0 0 1) surface quenches the emission from both surface states and reduces the intensity of the bulk related structures.

  • 28.
    Sun, Yuping
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Gavrilyuk, Sergey
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Liu, Jicai
    KTH, School of Biotechnology (BIO).
    Wang, C.K.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Gelmukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry.
    Optical limiting and pulse reshaping of picosecond pulse trains by fullerene C602009In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 174, p. 125-130Article in journal (Refereed)
    Abstract [en]

    We present a dynamical theory of nonlinear absorption and propagation of a laser pulse train that contains 20 subpulses with an individual pulse width of loops. It is shown that the accumulative nonlinearity and the reverse saturation absorption play important roles in the optical limiting performance and pulse shaping. When the incident field is not too strong, the population transfer reveals a slow response process, and the periodic sequence of short light pulses can be regarded as a continuous long pulse. The general theory is applied to fullerence C-60, which is a popular reverse saturable absorption material and a good limiter because of its larger excited-state absorption cross-section compared with that of the ground state. The propagation of the front subpulses is mainly affected by the linear transition between the ground state and the first excited singlet state, while the latter subpulses are attenuated by the excited-state absorption. Moreover, these two different kinds of absorption mechanisms result in different radial distributions for different subpulses. The pulse propagation is studied by solving numerically the coupled rate equations and the propagation equation of the optical pulse intensity, using experimental parameters as input. We suggest a new method to measure the lifetime of the triplet state.

  • 29. Söderström, J.
    et al.
    Gråsjö, J.
    Kashtanov, Stepan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Bergström, C.
    Agåker, M.
    Schmitt, T.
    Augustsson, A.
    Duda, L.
    Guo, J. H.
    Nordgren, J.
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Artursson, P.
    Rubensson, J. E.
    X-ray yield and selectively excited X-ray emission spectra of atenolol and nadolol2005In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 144, p. 283-285Article in journal (Refereed)
    Abstract [en]

    A pre-study in a project aimed at increasing the understanding of drug solubility by applying X-ray spectroscopy to substances in solid phases, in aqueous solution, and in gas-phase is presented. Influence of the molecular surrounding on the local electronic structure is reflected in X-ray yield fine structure, and in site-selectively excited X-ray emission spectra. Results for atenolol and nadolol in solid form are discussed.

  • 30. Wannberg, B.
    et al.
    Engdahl, Göran
    KTH, School of Electrical Engineering (EES), Electromagnetic Engineering.
    Skollermo, A.
    Imaging properties of electrostatic energy analyzers with toroidal fields1976In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 9, p. 111-27Article in journal (Refereed)
    Abstract [en]

    Numerical values of the second-order aberration coefficients are given for two classes of toroidal fields, namely (1) the ‘quasi-spherical’ field with <i>c</i>=1, <i>c</i>’&ne;-1, and (2) fields with <i>c</i> in the region 1.6-1.8. For the ‘quasi-spherical’ fields, the second-order coefficients are given as functions of the deflection angles &omega; for 90&deg;&les;&omega;&les;180&deg;. The third-order coefficient for the spherical field are given in the same region. For the devices in the second class, which have one intermediary axial image, the second-order coefficients are studied as functions of <i>c</i> and &omega;, subject to the conditions that double-focusing should be obtained. The conditions under which the radial and axial image planes coincide are considered. The influence of axially curved entrance and exit surfaces is investigated. One special case (&omega;=180&deg;, <i>c</i>=1.691, <i>c</i>’=-1.11), which may be favourable for an electron monochromator is discussed

  • 31. Wills, J. M.
    et al.
    Eriksson, O.
    Delin, Anna
    Andersson, P. H.
    Joyce, J. J.
    Durakiewicz, T.
    Butterfield, M. T.
    Arko, A. J.
    Moore, D. P.
    Morales, L. A.
    A novel electronic configuration of the 5f states in delta-plutonium as revealed by the photo-electron spectra2004In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 135, no 2-3, p. 163-166Article in journal (Refereed)
    Abstract [en]

    We present a theoretical model, the mixed-level model, aiming at describing metals with very complex, strongly correlated, electronic structures. As a demonstration, it is applied to the electronic structure of delta-Pu. The model reproduces the electronic-structure related properties of this complex metal; in particular, the theory is capable of reproducing the valence band photoemission spectrum of delta-Pu. We also report new experimental photoemission spectra at several photon energies. Taken together, our results provide strong evidence that the electronic structure of delta-Pu involves a 5f shell with four electrons in a localized multiplet hybridizing with valence states, and approximately one 5f electron forming a completely delocalized band state.

  • 32.
    Ågren, Hans
    et al.
    KTH, Superseded Departments, Biotechnology.
    Gel'mukhanov, Faris
    KTH, Superseded Departments, Biotechnology.
    Kramers-Heisenberg and Weisskopf-Wigner descriptions of resonant X-ray Raman scattering2000In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 110, no 03-jan, p. 153-178Article in journal (Refereed)
    Abstract [en]

    An overview is presented of the theory of X-ray Raman scattering as originally formulated by Kramers and Heisenberg and by Weisskopf and Wigner. Two particular aspects of the theory are described in some detail; the formation of band profiles and the role of symmetry, These aspects are discussed in connection with recent results for atomic and molecular scatterers obtained in radiative and nonradiative scattering experiments conducted with 2nd and 3rd generation synchrotron radiation sources.

1 - 32 of 32
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