title: Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices.
abstract: We present a theoretical approach which allows one to extract the orbital contribution to the conductance of molecular electronic devices. This is achieved by calculating the scattering wave functions after the Hamiltonian matrix of the extended molecule is obtained from a self-consistent calculation that combines the nonequilibrium Green's function formalism with density functional theory employing a finite basis of local atomic orbitals. As an example, the contribution of molecular orbitals to the conductance of a model system consisting of a 4,4-bipyridine molecule connected to two semi-infinite gold monatomic chains is explored, illustrating the capability of our approach.
authors.affiliation: Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
authors.forename: Rui
authors.initials: R
authors.lastname: Li
authors.forename: Shimin
authors.initials: S
authors.lastname: Hou
authors.forename: Jiaxing
authors.initials: J
authors.lastname: Zhang
authors.forename: Zekan
authors.initials: Z
authors.lastname: Qian
authors.forename: Ziyong
authors.initials: Z
authors.lastname: Shen
authors.forename: Xingyu
authors.initials: X
authors.lastname: Zhao