MgP_n(n=1～10)团簇的最低能量结构与稳定性的密度泛函研究  

Density Functional Study of Lowest Energy Structure and Stability of MgP_n(n=1～10) Clusters

作　　者：王献伟[1] 姚建刚[1] 赵高峰[1] 罗有华[1] 

机构地区：[1]河南大学物理与电子学院,河南开封475004

出　　处：《河南大学学报（自然科学版）》2008年第2期130-134,共5页Journal of Henan University:Natural Science

基　　金：国家自然科学基金资助项目(10174086)

摘　　要：利用杂化密度泛函B3LYP办法在6-311G基组水平是对MgPn（n=1～10）团簇进行了几何构型优化和频率分析．得到了各个尺寸团簇的最低能量结构，并对体系的最邻近键长、平均结合能、裂化能、二阶能量差分进行了计算和分析，结果表明：MgPn（n=1～10）团簇中Mg原子没有嵌入P团簇中，存n≥4时，MgPn（n=1～10）团簇最低能地结构的几何构型可以看作一个Mg原子直接替代纯磷团簇的P原子获得．在优化得到的最低能世结构的基础上，发现可以用平均结合能和Mg-P间最邻近键长朱共同描述MgPn（n=1～10）团簇稳定性的变化，MgPn（n=1～10）团簇在n=2，4具有较高的稳定性．与纯磷团簇相比，MgPn（n=1～10）团簇的对称性与稳定性都有所降低.Abstract： The geometry structures and stability properties of MgPn（n =1 ～ 10）clusters have been systematically investigated by density functional approach at B3LYP/6-311G level, Bsed on the ground state structures, the stability of the clusters were analyzed by calculating average binding energy, shortest bond length, fragmentation energy and second difference in energy. And the results indicate that the Mg atom in the MgP. clusters is not concaved in the P clusters, when n≥4 , the ground state structures of MgPn clusters can be viewed as a P atom substituted by a Mg atom in the pure P clusters. It is found that the average binding energy and the shortest bond length of Mg-P can be used to describe the stabilities change of MgPn（n =1～10） clusters, and the clusters MgPn （n =2,4） are more stable than neighboring ones. In addition, compared with pure phosphorus clusters, a universal decrease of symmetry and stability of MgPn（n =1～10） clusters are found.

关 键 词：MgPn(n=1~10)团簇 密度泛函理论 几何结构 稳定性 

分 类 号：O562.1[理学—原子与分子物理]