Density functional theory study of Mg_nNi_2(n=1-6) clusters  

作　　者：李晶 刘小勇 朱正和 盛勇 

机构地区：[1]College of Material Science and Engineering,Sichuan University [2]Institute of Atomic and Molecular Physics,Sichuan University

出　　处：《Chinese Physics B》2012年第3期151-157,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 10676022)

摘　　要：The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.

关 键 词：MgnNi2 clusters density functional theory geometrical structures STABILITY 

分 类 号：O614.22[理学—无机化学]