Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 25, Pages 12304-12308Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp050650v
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By applying nonequilibrium Green's function and first-principle calculation, we investigate the transport behavior of a prototype of a molecular device. The intermolecular interaction and molecule-electrode coupling effects are analyzed in detail, through which we can gain insight into the complexities within a molecular device such as intermolecular charge transport contributions and the imperfect molecule-electrode contact. The existing discrepancy between theory and experiment is discussed.
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