自洽势修正对纳米晶体颗粒电子结构的影响

Effect of Correction of Self-consistent Potential on the Electronic Structure in Nanocrystal Particles

在紧束缚近似下 ,只计及最近邻的矩阵元 ,采用格林函数计算了自洽势修正对简立方纳米晶体颗粒的电子结构的影响 ,发现电子能谱发生了移动 ,化学势不等于格点原子能级 ,各格点的电子密度也发生了变化 ,其中以表面格点的电子密度变化最大。

The effect of correction of self-consistent potential on electronic structure in simple cubic nanocrystal particles is calculated by means of the Green's function method in the tight-binding approximation, taking only the nearest neighbor matrix elements into account.The numerical results show that the electronic energy spectrum is shifted, the chemical potential is not equal to the atomic energy level, the electronic density at each lattice point is changed, and the variation of electronic density at surface lattice point is the largest.