浅谈OPV3分子的电子输运特性

A Brief Discussion on the Electron Transport Properties of OPV3 Molecule

我们利用Gaussian 03软件搭建了几种不同构型的A,B分子结构,并利用代表杂化的密度泛函理论的B3LYP方法计算出了它们的电流-电导曲线,选取出了最合适的电极距离。

We used Gaussian 03 software to establish several different kinds of A and B molecule structures, and used B3 LYP method, representing the hybrid density functional theory, to computer their current-conductance curves, and finally found the most proper electrode distance.