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Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions.

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Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions.

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Title: Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions.
Author: Liu, Hongmei.; Wang, Nan.; Zhao, Jianwei.; Guo, Yan.; Yin, Xing.; Boey, Yin Chiang Freddy.; Zhang, Hua.
Copyright year: 2008
Abstract: Molecular wires are covalently bonded to gold electrodes—to form metal–molecule–metal junctions—by functionalizing each end with a SH group. The conductance of a wide variety of molecular junctions is studied theoretically by using first-principles density functional theory (DFT) combined with the nonequilibrium Green′s function (NEGF) formalism. Based on the chain-length-dependent conductance of the series of molecular wires, the attenuation factor β is obtained and compared with the experimental data. The β value is quantitatively correlated to the molecular HOMO–LUMO gap. Coupling between the metallic electrode and the molecular bridge plays an important role in electron transport. A contact resistance of 6.0±2.0 KΩ is obtained by extrapolating the molecular-bridge length to zero. This value is of the same magnitude as the quantum resistance.
Subject: DRNTU::Engineering::Materials.
Type: Journal Article
Series/ Journal Title: ChemPhysChem
School: School of Materials Science and Engineering
Rights: © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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