中文摘要：

利用从头算理论和弹性散射格林函数的方法，计算了1，4-苯二甲氰分子与金原子团簇组成的扩展分子体系的电子结构及其电导和电流．计算结果表明，不同的电极构型对扩展分子轨道的能级和属性有很大影响，进而使分子体系的电输运性质表现各异．

英文摘要：

By using ab initio theory and elastic scattering Green＇s function method, the electronic structure of 1, 4-phenylene diisocyanide molecule are investigated, so do the conductance and current. The numerical results show that the energy and the properties of the extended molecular orbits will be influenced with different electrode config- urations, and then the electronic transport properties of molecular systems will be changed.