A molecule containing a nitroamine redox center (2'-amino-4-ethynylphenyl-4-ethynylphenyl-5'-nitro-1-benzenethiol), which is attached by gold electrodes from both sides, is studied by using ab initio theories and Green's function formalisms. We find that the twisting of the middle benzene ring will greatly change the electronic transport properties of the molecular devices, and observe crucial effects of the terminal atoms of the molecule on transport. We show that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport properties. (C) 2004 Elsevier B.V. All rights reserved. [References: 28]
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