Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1863866 | Physics Letters A | 2009 | 8 Pages |
Abstract
By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate effect of torsion angle on electronic transport properties of 4,4â²-biphenyl molecule connected with different anchoring groups (dithiocarboxylate and thiol group) to Au(111) electrodes. The influence of the HOMO-LUMO gaps and the spatial distributions of molecular orbitals on the quantum transport through the molecular device are discussed. Theoretical results show that the torsion angle plays important role in conducting behavior of molecular devices. By changing the torsion angle between two phenyl rings, namely changing the magnitude of the intermolecular coupling effect, a different transport behavior can be observed in these two systems.
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Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Cai-Juan Xia, Chang-Feng Fang, Peng Zhao, Shi-Jie Xie, De-Sheng Liu,