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Length dependence of coherent electron transportation in metal-alkanedithiol-metal and metal-alkanemonothiol-metal junctions
KTH, Superseded Departments, Chemistry.
Natl. Lab. for Infrared Physics, Shanghai Inst. of Technical Physics, Chinese Academy of Sciences.
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-0007-0394
2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 400, no 4-6, 336-340 p.Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
2004. Vol. 400, no 4-6, 336-340 p.
Keyword [en]
alkane derivative; dithiol derivative; article; density functional theory; elasticity; electron transport; low temperature; molecular dynamics; room temperature
National Category
Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:kth:diva-6985DOI: 10.1016/j.cplett.2004.10.136ISI: 000225906300012Scopus ID: 2-s2.0-10344228738OAI: oai:DiVA.org:kth-6985DiVA: diva2:11852
Note
QC 20100730Available from: 2007-04-17 Created: 2007-04-17 Last updated: 2017-12-14Bibliographically approved
In thesis
1. A Quantum Chemical View of Molecular and Nano-Electronics
Open this publication in new window or tab >>A Quantum Chemical View of Molecular and Nano-Electronics
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. 70 p.
National Category
Biochemistry and Molecular Biology
Identifiers
urn:nbn:se:kth:diva-4335 (URN)978-91-7178-618-0 (ISBN)
Public defence
2007-04-24, FA32, AlbaNova, Roslagstullsbacken, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100729. Ändrat felaktig titel "Theoretical Chemistry, Molecular and Nano-electronics" 20100729.Available from: 2007-04-17 Created: 2007-04-17 Last updated: 2010-07-30Bibliographically approved
2. A generalized quantum chemical approach for nano- and bio-electronics
Open this publication in new window or tab >>A generalized quantum chemical approach for nano- and bio-electronics
2005 (English)Licentiate thesis, comprehensive summary (Other scientific)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 48 p.
Keyword
Biotechnology, Bioteknik
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-286 (URN)91-7178-022-X (ISBN)
Presentation
2005-05-24, Sal FB53, AlbaNova, 10:00
Opponent
Supervisors
Note
QC 20101203Available from: 2005-07-06 Created: 2005-07-06 Last updated: 2011-11-23Bibliographically approved

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