萘分子器件电输运性质的理论分析

Theoretical analysis on the electronic transport properties of naphthalene molecule device

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。

By using ab initio theory and elastic scattering Green' s function method,the electronic structure of naphthalene molecule system are investigated,so do the conductance and the current.The numerical results show that the types of the molecular electronic transport orbitals and the coupling between molecule and electrodes will be influenced by the positions of functional group,and then the electronic transport properties of molecular devices will be changed.