Vibronic effects in off-resonant molecular wire conduction

Alessandro Troisi; Mark A. Ratner; Abraham Nitzan

doi:10.1063/1.1556854

Vibronic effects in off-resonant molecular wire conduction

Alessandro Troisi^*, Mark A. Ratner, Abraham Nitzan

^*Corresponding author for this work

School of Chemistry

Northwestern University

Research output: Contribution to journal › Article › peer-review

131 Scopus citations

Abstract

A model for the calculation of the inelastic contribution to the electrical conduction in molecular wires is presented. Such a model is designed to be use in connection with ab initio calculations, where a suitable cluster models the metal-molecule-metal junction. The model is applied to the calculation of the inelastic contribution to the conductance for several molecules usually taken as models of molecular wires.

Original language	English
Pages (from-to)	6072-6082
Number of pages	11
Journal	Journal of Chemical Physics
Volume	118
Issue number	13
DOIs	https://doi.org/10.1063/1.1556854
State	Published - 1 Apr 2003

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title = "Vibronic effects in off-resonant molecular wire conduction",

abstract = "A model for the calculation of the inelastic contribution to the electrical conduction in molecular wires is presented. Such a model is designed to be use in connection with ab initio calculations, where a suitable cluster models the metal-molecule-metal junction. The model is applied to the calculation of the inelastic contribution to the conductance for several molecules usually taken as models of molecular wires.",

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AB - A model for the calculation of the inelastic contribution to the electrical conduction in molecular wires is presented. Such a model is designed to be use in connection with ab initio calculations, where a suitable cluster models the metal-molecule-metal junction. The model is applied to the calculation of the inelastic contribution to the conductance for several molecules usually taken as models of molecular wires.

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Vibronic effects in off-resonant molecular wire conduction

Abstract

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