title: First-principles calculation of the conductance of a single 4,4 bipyridine molecule.
abstract: The conductance of a single 4,4 bipyridine (44BPD) molecule connected to two gold electrodes is calculated using a density functional theory based Green function method. The atomic geometry of such a molecular junction is constructed from the optimized structure of a gold trimer-44BPD-gold trimer complex. Resonant conduction is the main feature of its transport properties. The magnitude of the transmission coefficient at the Fermi level is determined to be T = 1.01 × 10(-2), which is in excellent agreement with the experimental value. The dependence of the transmission on the Au-N bond length and the torsion angle is also discussed.
authors: Department of Electronics, Peking University, Beijing 100871, People's Republic of China.
authors: Shimin
authors: S
authors: Hou
authors: Jiaxing
authors: J
authors: Zhang
authors: Rui
authors: R
authors: Li
authors: Jing
authors: J
authors: Ning
authors: Rushan
authors: R
authors: Han
authors: Ziyong
authors: Z
authors: Shen
authors: Xingyu
authors: X
authors: Zhao
authors: Zenquan
authors: Z
authors: Xue
authors: Quande
authors: Q
authors: Wu