title: First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes.
abstract: The conductance of a single 1,4-diisocyanatobenzene molecule sandwiched between two single-walled carbon nanotube (SWCNT) electrodes are studied using a fully self-consistent ab initio approach which combines nonequilibrium Green's function formalism with density functional theory calculations. Several metallic zigzag and armchair SWCNTs with different diameters are used as electrodes; dangling bonds at their open ends are terminated with hydrogen atoms. Within the energy range of a few eV of the Fermi energy, all the SWCNT electrodes couple strongly only with the frontier molecular orbitals that are related to nonlocal pi bonds. Although the chirality of SWCNT electrodes has significant influences on this coupling and thus the molecular conductance, the diameter of electrodes, the distance, and the torsion angle between electrodes have only minor influences on the conductance, showing the advantage of using SWCNTs as the electrodes for molecular electronic devices.
authors.affiliation: Department of Electronics, Key Laboratory for the Physics and Chemistry of Nanodevices, Peking University, Beijing 100871, China.
authors.forename: Zekan
authors.initials: Z
authors.lastname: Qian
authors.forename: Shimin
authors.initials: S
authors.lastname: Hou
authors.forename: Jing
authors.initials: J
authors.lastname: Ning
authors.forename: Rui
authors.initials: R
authors.lastname: Li
authors.forename: Ziyong
authors.initials: Z
authors.lastname: Shen
authors.forename: Xingyu
authors.initials: X
authors.lastname: Zhao
authors.forename: Zengquan
authors.initials: Z
authors.lastname: Xue