title: Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance.
abstract: 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.
authors.affiliation: Laboratory of Organic Solids, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, PRC.
authors.forename: Hua
authors.initials: H
authors.lastname: Geng
authors.forename: Shiwei
authors.initials: S
authors.lastname: Yin
authors.forename: Ke-Qiu
authors.initials: KQ
authors.lastname: Chen
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Shuai