Journal
CHEMICAL PHYSICS LETTERS
Volume 422, Issue 1-3, Pages 111-116Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.02.020
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An approach closer to the in situ modeling of the molecular electronic device is proposed with partial relaxation of the molecular geometry under the interaction of the external electric field. A typical molecular wire (4,4'-(1,4-phenylenedi-2,1-ethynediyl)bis-benzenethiol) has been studied by this methodology using first-principles DFT calculations and non-equilibrium Green's function formalism. It is found that the optimized molecular wire exhibits a different behavior compared with the geometry-frozen one. The HOMO-LUMO gaps, spatial distributions of the frontier molecular orbitals, and the transmission spectra have been used in the explanation of the observations. (c) 2006 Elsevier B.V. All rights reserved.
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