中文摘要：

以第一性原理为基础，利用弹性散射格林函数理论研究了分子平面性对苯胺类分子电输运特性的影响。计算结果表明苯胺类分子中苯环之间的扭转角度的出现阻碍了电子的输运，分子结的电流值随分子长度的增加而减少。通过进一步分析电子输运谱图和分子轨道得知，该类分子的LUMO＋2轨道具有较好的扩展性，为电子输运提供了良好的输运通道。

英文摘要：

The effect of molecular planarity and length on the electronic transport of benzene - dimino molecules is studied using the elastic scattering Green function theory based on the first - principle. The results show that the twist angle between benzene rings of benzenediamino molecules blocks the electronic transport, and current value of the molecular junction decreases as the molecular length increases. We further analyze the electronic transport spectra and the molecular orbits, and find that the LUMO ＋ 2 orbital is delocalized all over the extended molecule and provides a good channel for the electronic transport.