Journal
CHEMICAL PHYSICS LETTERS
Volume 430, Issue 4-6, Pages 355-360Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2006.09.003
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The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods. Considering molecular junctions where a central phenyl ring is coupled via (alkane)thiol-bridges to gold electrodes, it is shown that - depending on the distance between the electronic it-system and the metal - electronic-vibrational coupling may result in pronounced vibrational substructures in the transmittance, a significantly reduced current as well as a quenching of negative differential resistance effects. (c) 2006 Elsevier B.V. All rights reserved.
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