中文摘要：

采用基于第一性原理的密度泛函理论与非平衡格林函数相结合方法,系统地研究了含不同氮原子的吩嗪类分子与金电极构成的不同分子器件中接触构型对其电子输运性质的影响.结果表明,分子与电极的接触构型是影响其电子输运特性的重要因素,不同的接触构型会产生不同平衡电导值,特别是以top位非对称方式接触时电导值最大,也就是说此连接方式最利于电子的传输,可以为进一步探索分子器件的电子输运性质和设计具有实用功能的分子器件提供一定的理论指导.

英文摘要：

We have studied the electronic transport properties of phenazine compounds between two metal surfaces with different contact geometry using nonequilibrium Green＇s functions combined with density functional theory. Our calculated results show that the contact geometry plays an important role in the conducting behavior of the systems and the most conductive position is the top contact geometry.The results provide a theoretical support to the design of future molecular devices.