Density functional theory study of MgnNi2 (n=1-6) clusters |
| |
作者姓名: | 李晶 刘小勇 朱正和 盛勇 |
| |
作者单位: | College of Material Science and Engineering,Sichuan University;Institute of Atomic and Molecular Physics,Sichuan University |
| |
基金项目: | Project supported by the National Natural Science Foundation of China (Crant No. 10676022). |
| |
摘 要: | The geometries of Mg n Ni 2(n = 1-6) clusters are studied by using the hybrid density functional theory(B3LYP) with LANL2DZ basis sets.For the ground-state structures of Mg n Ni 2 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 Mg n Ni 2 clusters.The Mg 3 Ni 2 and Mg 5 Ni 2 clusters are more stable than neighbouring clusters,and the Mg 4 Ni 2 cluster exhibits a higher chemical activity.
|
关 键 词: | Mg n Ni 2 clusters density functional theory geometrical structures stability |
本文献已被 CNKI 维普 等数据库收录! |