Theoretical investigation on the transportation behavior of molecular wires with redox reaction

Abstract

A series of model molecules [sequential quinone (Q) or hydroquinone (HQ) rings connected by triple bonds] as molecular wires have been investigated by using density functional theory combined with nonequilibrium Green's function method. The results show that the system has two discrete conductance states: a low-conductance state with Q form, and a high-conductance state with HQ form. The systematic investigations have suggested that more Q/HQ pairs in the system may improve the on/off ratio, though long molecule reduces the conductance of the molecular junction. The switch mechanism has been explained via molecular electronic structure as well as transmission spectra.

DOI: 10.1002/jcc.22895

Cite this paper

@article{Li2012TheoreticalIO, title={Theoretical investigation on the transportation behavior of molecular wires with redox reaction}, author={Jinliang Li and Zhenzhen Zhao and Cui Yu and Hongbo Wang and Jianwei Zhao}, journal={Journal of computational chemistry}, year={2012}, volume={33 6}, pages={666-72} }