title: Current through single conjugated molecules: calculations versus measurements.
abstract: We use density functional theory based nonequilibrium Green's function to calculate the current through the different rodlike molecules at the finite temperatures self-consistently, which was compared to the experimental measurements presented by Reichert et al. [Phys. Rev. Lett. 88, 176804 (2002)] and by Mayor et al. [Angew. Chem. Int. Ed. 42, 5834 (2003)], respectively. Our results agree with the measurements very well, especially for the bias around +/-1.0 V. The investigation of the topological effect for the symmetrical molecule reveals the fact that the para position compound provides a considerably larger conductance than the meta one.
authors.affiliation: Physics Department, Fudan University, Shanghai 200433, People's Republic of China.
authors.forename: Y Y
authors.initials: YY
authors.lastname: Liang
authors.forename: Y X
authors.initials: YX
authors.lastname: Zhou
authors.forename: H
authors.initials: H
authors.lastname: Chen
authors.forename: R
authors.initials: R
authors.lastname: Note
authors.forename: H
authors.initials: H
authors.lastname: Mizuseki
authors.forename: Y
authors.initials: Y
authors.lastname: Kawazoe