中国物理B ›› 2012, Vol. 21 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/21/3/033101

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李晶1,刘小勇1,朱正和2,盛勇1   

  • 收稿日期:2011-04-13 修回日期:2011-09-09 出版日期:2012-02-15 发布日期:2012-02-15
  • 通讯作者: 盛勇,shengyong69@163.com E-mail:shengyong69@163.com

Density functional theory study of MgnNi2 (n=1–6) clusters

Li Jing(李晶)a), Liu Xiao-Yong(刘小勇)a), Zhu Zheng-He(朱正和)b), and Sheng Yong(盛勇)a)   

  1. a. College of Material Science and Engineering, Sichuan University, Chengdu 610065, China;
    b. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2011-04-13 Revised:2011-09-09 Online:2012-02-15 Published:2012-02-15
  • Contact: Sheng Yong,shengyong69@163.com E-mail:shengyong69@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

Abstract: 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 Mg3 Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the Mg4Ni2 cluster exhibits a higher chemical activity.

Key words: MgnNi2 clusters, density functional theory, geometrical structures, stability

中图分类号:  (Ab initio calculations)

  • 31.15.A-
36.40.Vz (Optical properties of clusters) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)