A simple molecular orbital treatment of current distributions in quantum transport through molecular junctions

作者：Jhan Sin Mu; Jin Bih Yaw^*

来源：Journal of Chemical Physics, 2017, 147(19): 194106.

DOI：10.1063/1.4999073

A simple molecular orbital treatment of local current distributions inside single molecular junctions is developed in this paper. Using the first-order perturbation theory and nonequilibrium Green's function techniques in the framework of Huckel theory, we show that the leading contributions to local current distributions are directly proportional to the off-diagonal elements of transition density matrices. Under the orbital approximation, the major contributions to local currents come from a few dominant molecular orbital pairs which are mixed by the interactions between the molecule and electrodes. A few simple molecular junctions consisting of single-and multi-ring conjugated systems are used to demonstrate that local current distributions inside molecular junctions can be decomposed by partial sums of a few leading contributing transition density matrices. Published by AIP Publishing.

• 出版日期2017-11-21