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arXiv · 0801.3602

Multimode vibrational effects in single molecule conductance: A nonequilibrium Green's function approach

R. Härtle·C. Benesch·M. Thoss
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Abstract

The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal leads. To address vibrationally-coupled electron transport, we employ a nonequilibrium Green's function approach that extends a method recently proposed by Galperin et al. [Phys. Rev. B 73, 045314 (2006)] to multiple vibrational modes. The methodology is applied to two systems: a generic model with two vibrational degrees of freedom and benzenedibutanethiolate covalently bound to gold electrodes. The results show that the coupling to multiple vibrational modes can have a significant effect on the conductance of a molecular junction. In particular, we demonstrate the effect of electronically induced coupling between different vibrational modes and study nonequilibrium vibrational effects by calculating the current-induced excitation of vibrational modes.

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R. Härtle, C. Benesch, M. Thoss. 2008-01-24. Multimode vibrational effects in single molecule conductance: A nonequilibrium Green's function approach. https://doi.org/10.1103/physrevb.77.205314

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