title: Organometallic molecular rectification.
abstract: We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules.
authors.affiliation: Department of Chemistry, Duke University, Durham, North Carolina 27708-0354, USA. rl19@duke.edu
authors.forename: Rui
authors.initials: R
authors.lastname: Liu
authors.forename: San-Huang
authors.initials: SH
authors.lastname: Ke
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang
authors.forename: Harold U
authors.initials: HU
authors.lastname: Baranger