title: A theoretical study of molecular conduction. II. A Hartree-Fock approach to transmission probability.
abstract: In this paper, we discuss molecular conductivity based on Green's function methods. In our calculations, we adopted the self-energy formalism to accommodate semi-infinite electrodes connected to a molecule, and the self-energy was obtained from the surface Green's function of the electrodes. We adopted the formalism of the surface Green's function derived by Sanvito et al. [Phys. Rev. B 59, 11936 (1999)] and Krstic et al. [Phys. Rev. B 66, 205319 (2002)], and although their formalisms for the surface Green's function were different, we were able to demonstrate that these formalisms are mathematically identical. We analyzed the electron transmission probability by using the spectrum expression of Green's function, instead of using the inverse matrix of the effective Hamiltonian that includes an isolated molecule and the electrodes. Finally, we calculated the transmission probability of benzenedithiol based on the Hartree-Fock method and analyzed the disappearance of the transmission probability due to the orbital interference.
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan.
authors.forename: Tomomi
authors.initials: T
authors.lastname: Shimazaki
authors.forename: Hitoshi
authors.initials: H
authors.lastname: Maruyama
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Asai
authors.forename: Koichi
authors.initials: K
authors.lastname: Yamashita