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Vibronic effects on resonant electron conduction through single molecule junctions

C. Benesch·M. Thoss·W. Domcke·M. Cizek
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Abstract

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 $π$-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.

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C. Benesch, M. Thoss, W. Domcke, M. Cizek. 2006-07-24. Vibronic effects on resonant electron conduction through single molecule junctions. https://doi.org/10.1016/j.cplett.2006.09.003

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