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Theoretical investigation on the transportation behavior of molecular wires with redox reaction
Author(s) -
Li Jinliang,
Zhao Zhenzhen,
Yu Cui,
Wang Hongbo,
Zhao Jianwei
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22895
Subject(s) - conductance , hydroquinone , molecule , density functional theory , chemistry , redox , non equilibrium thermodynamics , chemical physics , computational chemistry , quinone , function (biology) , molecular electronics , stereochemistry , condensed matter physics , thermodynamics , physics , inorganic chemistry , organic chemistry , evolutionary biology , biology
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. © 2012 Wiley Periodicals, Inc. J Comput Chem, 2012