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Title: Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions
Authors: Liu, Hongmei
Wang, Nan
Zhao, Jianwei
Guo, Yan
Yin, Xing
Boey, Freddy Yin Chiang
Zhang, Hua
Keywords: DRNTU::Engineering::Materials
Issue Date: 2008
Source: Liu, H., Wang, N., Zhao, J., Guo, Y., Yin, X., Boey, F. Y. C., & Zhang, H. (2008). Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions. ChemPhysChem, 9(10), 1416-1424.
Series/Report no.: ChemPhysChem
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.
ISSN: 1439-7641
DOI: 10.1002/cphc.200800032
Rights: © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:MSE Journal Articles

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