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

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.

31 pages, 10 figures

References in corpus (8)

• Molecular Transport Junctions: Vibrational Effects
• Franck-Condon blockade and giant Fano factors in transport through single molecules
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Tunneling in suspended carbon nanotubes assisted by longitudinal phonons
• Tuning the Kondo effect with a mechanically controllable break junction
• Vibrationally Induced Two-Level Systems in Single-Molecule Junctions
• Vibrational effects in laser driven molecular wires
• Vibronic effects on resonant electron conduction through single molecule junctions

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