分子桥电子输运特性的计算机模拟理论及应用

Computer Simulating Theory of Electronic Transport Through Molecular Bridges and Application

根据Landauer散射理论和格林函数技术 ,较为系统地阐述了利用计算机模拟分子桥电子输运特性的理论方法和计算中应注意的一些问题 ,并将此方法应用于耦合到金电极的PDT分子桥 。

We present a theoretical method and computational details to describe the electronic transport properties of molecular bridge structures. The method is based on Landauer scattering formula and Green's function technique.As illustrative examples,we calculate transport properties for PDT molecular bridging to goad electrodes and the numeral results are acceptable.