title: Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch.
abstract: The electronic transport properties of a single quintuple bond [PhCrCrPh] molecule sandwiched between two Au(111) surfaces with the trans-bent and linear configurations are studied by a fully self-consistent nonequilibrium Green's function method combined with density functional theory. The calculated transmission spectra of two chemical isomers are remarkably distinctive. Theoretical results suggest that the current through the trans-bent configuration is significantly larger than the corresponding linear one. The predicted on-off ratio of currents ranging from around 50 to 200 in the applied bias window [-1.5 V, 1.5 V] suggests that multiple bond compounds have attractive potential in molecular switch technology.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: Jing
authors.initials: J
authors.lastname: Huang
authors.forename: Qunxiang
authors.initials: Q
authors.lastname: Li
authors.forename: Hao
authors.initials: H
authors.lastname: Ren
authors.forename: Haibin
authors.initials: H
authors.lastname: Su
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang