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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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dc.contributor.author Liu, Hongmei.
dc.contributor.author Wang, Nan.
dc.contributor.author Zhao, Jianwei.
dc.contributor.author Guo, Yan.
dc.contributor.author Yin, Xing.
dc.contributor.author Boey, Yin Chiang Freddy.
dc.contributor.author Zhang, Hua.
dc.date.accessioned 2012-09-24T03:29:48Z
dc.date.available 2012-09-24T03:29:48Z
dc.date.copyright 2008
dc.date.issued 2012-09-24
dc.identifier.citation 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.
dc.identifier.issn 1439-7641
dc.identifier.uri http://hdl.handle.net/10220/8611
dc.description.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.
dc.language.iso en
dc.relation.ispartofseries ChemPhysChem
dc.rights © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.subject DRNTU::Engineering::Materials.
dc.title Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions.
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1002/cphc.200800032

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