Mg掺杂硅团簇MgSin(n=1~10)的结构和电子性质研究

Theoretical study on the geometric structures and electronic properties of Mg doped silicon clusters

摘要:

运用杂化密度泛函B3LYP理论方法, 在6-311+G(d, p)基组水平上对MgSin(n=1~10)多种低能异构体进行优化, 获得了各个尺寸下团簇的最低能量结构, 并研究MgSin(n=1~10)的结构特点和电子性质, 结果表明单个镁原子掺杂硅可得到稳定的二元掺杂团簇.

Abstract:

The geometric structures and electronic properties of MgSin (n = 1-10) are studying by using the B3LYP method of the density functional theory (DFT) at the 6-311G (d) set basis level. And several lower energy geometric structures of the MgSin (n = 1-10) are obtained. The results show that the lowest energy structures of the magnesium doped silicon clusters can exist stably.