Mg_nP_m团簇的几何结构,电子性质和稳定性的密度泛函研究  

Study on the structure,electronic property and stability of Mg_nP_m clusters using DFT

作　　者：王献伟[1] 赵高峰[1] 张忠锁[1] 罗有华[1] 

机构地区：[1]河南大学物理与电子学院,开封475001

出　　处：《原子与分子物理学报》2008年第3期624-632,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10174086)

摘　　要：本文运用密度泛函理论在B3LYP6-311G水平上对MgnPm（n=1～2，m=1～8）团簇的几何构型，稳定性以及电子性质进行了较详细的计算研究．在优化所得的MgnPm（n=1～2，m=1～8）基态结构中，n＋m≥4时，团簇易形成五元环和四元环型结构．在得到的基态结构的基础上，我们对最低能量结构的二阶能量差分和能隙进行了计算，结果表明MgP4，MgP6，Mg2P2以及Mg2P4具有较高的相对稳定性．在对自然电子组态和电荷布居的进一步分析发现，P原子获得电荷的多少取决于P，Mg原子之间的距离的大小．The geometries, stabilities, and electronic properties of MgnPm（ n = 1-2,m = 1-8）clusters have been systematically investigated by using density-functional theory （DFT）approach at B3LYP 6-311G level. According to the optimum MgnPm（ n = 1-2, m = 1-8）clusters, when n ＋m≥4, four-membered rings and five-membered rings are easy to found. The second-order difference of energies and HOMO- LUMO gaps are calculated for the most stable structure, it is found that MgP4, MgP6, Mg2P2 and Mg2P4 are more stable than neighboring ones. According to the natural electronic configuration and electronic charge analysis, the P atom gaining charge depends on the distance between P and Mg atom.

关 键 词：MgnPm(n=1~2 m=1~8)团簇 密度泛函理论 几何构型 自然电子组态 

分 类 号：O641[理学—物理化学]