表面等离极化激元对电荷输运影响的自洽场理论研究Ⅱ——MIM体系分子轨道场的计算与分析

采用自洽场方法计算MIM体系在电场作用下分子场系数、态密度和局域电子态密度的变化.结果表明，分子场系数分布呈现弦函数形式；随电场增大，能带向深能量延伸并且能级峰间分离的更明显，以及构成电流通道的3d_m群原子轨道交叠态的重叠量增大，提高 了电荷输运的能力.该分析为探讨SPP对电荷输运影响的建立奠定了基础.关键词：分子轨道场系数电流通道态密度局域电子态密度

The self-consistent theoretical study of the effect of surface plasmon and polariton on electronic transport Ⅱ --The calculation and analysis of molecular orbital field in MIM system

Adopting the self-consistent method to calculate the coefficient of molecular orbital (MO) field in a metal/insulator/metal (MIM) system under the effect of a static electric field, we obtain the result that the distribution of the MO coe fficient appears in the form of sine function. With increasing electric field, t he energy band shifts to the deep energy area, and the energy peaks separate fro m each other more evidently, and the overlap of hybrid states between the 3dm group atomic orbits constructing the current pass increases, which im prove s the power of charge transportation. This work provides the method for research ing the effect of surface plasmon and polariton on charge transportation.