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https://hdl.handle.net/10356/95607
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. | URI: | https://hdl.handle.net/10356/95607 http://hdl.handle.net/10220/8611 |
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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