中文摘要：

从第一性原理出发，用弹性散射格林函数的方法计算了4，4’-对苯巯基醚分子器件几何结构的变化对其电子结构及其电学性质的影响．计算结果表明，选择不同的电极间距会引起电子输运峰的高度和分子与电极的耦合程度的变化，同时也对分子电流和电导的开启位置有较小的影响，进而使分子体系的电输运性质表现各异

英文摘要：

By using first principle and elastic scattering Green＇s function method, the influence on the electronic structure and the electric properties of bis-（4-mercaptophenyl）-ether molecule device with its geometrical structure are investigated. The numerical results show that the transport spectrum and the coupling between molecule and electrode will be changed with different distances between electrodes, meanwhile the opening position of current will be influenced slightly, and then the electronic transport properties of molecular systems will be different.