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Molecular modeling of inelastic electron transport in molecular junctions
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 37Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
2008. Vol. 20, no 37
Keyword [en]
current-voltage characteristics, self-assembled monolayers, effective, core potentials, tunneling spectroscopy, charge-transport, conduction, wires, metal, microscopy, dependence
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-17780DOI: 10.1088/0953-8984/20/37/374110ISI: 000258734700012ScopusID: 2-s2.0-54749124342OAI: diva2:335825
Swedish Research Council
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-11Bibliographically approved

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