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用从头算理论和弹性散射格林函数的方法,计算了萘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,官能团位置选择的不同,将影响扩展分子电输运轨道的类型以及分子与电极的耦合程度,进而使分子器件的电输运性质表现各异。
The ab initio theory and the elastic scattering Green’s function method are used to calculate the electronic structure, conductance and current of the extended molecular system composed of naphthalene and gold clusters. The calculated results show that the different positions of functional groups will affect the extended molecular electric transport The type of transport orbit and the degree of coupling between the molecule and the electrode make the electrical properties of the molecular device behave differently.