SH-C_8H_(16)-SH分子与金表面形成的分子线的伏安特性

The current-voltage characteristic of molecular wires

我们从第一性原理出发利用弹性散射格林函数方法研究了SH-C8H16-SH分子和金表面形成的分子线的伏-安特性。计算结果显示,在零偏压附近,存在一个电流禁区,随着偏压的增加,分子线的电导呈现出平台特征。该工作将有利于未来的纳米电子学器件的设计。

The thiol group can be attached to gold surfaces strongly and thus can be used as a bridge for molecular wires in nanoelectronics. The frontier orbit theory and the perturbation theory are employed to determine constant of the interaction energy quantitatively, which is a parameter in describing the current - voltage properties of molecular wires by the elastic scattering Green function method. The numerical results show when the bias is lower, there is a gap for current of the molecular wire. As the increasing of the bias, the conductance of the wire exhibits in form of plateaus. The numerical simulation will be helpful for the design of molecular electronic device.