ZnSe_2和Zn_2Se团簇几何结构、稳定性及电子结构特性的研究

Study on the Geometries,Stabilities and Electronic Structures of ZnSe_2 and Zn_2Se Clusters

采用密度泛涵DFT中的BLYP方法,利用DND数值基函数组,对ZnSe2和Zn2Se团簇的可能结构分别进行优化,得到了他们的低能态平衡结构,并计算了结合能和振动频率等物理量.分析了两种团簇的稳定性,发现ZnSe2团簇的稳定结构的结合能比Zn2Se团簇的大,意味着从能量的角度ZnSe2团簇更稳定.同时分析了两种团簇的最高占据轨道与最低轨道之间形成的能级间隙,得出两种团簇均具有导电性,且ZnSe2的导电性比Zn2Se的导电性强.

Structures and energies of ZnSe2 and Zn2Se clusters have been explored with the BLYP methods using DND. The possible geometrical and electronic structures of small ZnSe2 and Zn2Se clusters are optimized by mean of density functional theory （DFT）. The equilibrium geometries and the binding energies of these two kinds of clusters have been calculated. It is shown that the optimized geometry of ZnSe2 is more stable than that of Zn2Se. Meanwhile the HOMO-LUMO gaps are investigated. It is shown that this ZnSe2 and Zn2 Se are both conductive . And the conductive of ZnSe2 is better than that of Zn2 Se.