title: 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.
authors.affiliation: Key Lab of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China.
authors.forename: Jinliang
authors.initials: J
authors.lastname: Li
authors.forename: Zhenzhen
authors.initials: Z
authors.lastname: Zhao
authors.forename: Cui
authors.initials: C
authors.lastname: Yu
authors.forename: Hongbo
authors.initials: H
authors.lastname: Wang
authors.forename: Jianwei
authors.initials: J
authors.lastname: Zhao