title: Ab initio study of single-molecule rotation switch based on nonequilibrium Green's function theory.
abstract: The bistable molecular switches have been studied theoretically based on the first-principles calculation. The geometry structures of the switches studied in this paper can be triggered between two symmetrical structures by using an external applied electric field. I-V characteristic curves of the different molecule configurations have been calculated, and distinguishability of these characteristic curves indicates a switching behavior, the performance of which can be improved significantly by some suitable donors and acceptors.
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: F
authors.initials: F
authors.lastname: Jiang
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