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

doi:10.1088/1674-1056/21/3/033101

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

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 Mg_nNi₂ (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)^†

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).

摘要/Abstract

Abstract: The geometries of Mg_nNi₂ (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_nNi₂ 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_nNi₂ clusters. The Mg₃ Ni₂ and Mg₅Ni₂ clusters are more stable than neighbouring clusters, and the Mg₄Ni₂ cluster exhibits a higher chemical activity.

Key words: Mg_nNi₂ 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)

李晶, 刘小勇, 朱正和, 盛勇. [J]. 中国物理B, 2012, 21(3): 33101-033101.

Li Jing(李晶), Liu Xiao-Yong(刘小勇), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) . Density functional theory study of Mg_nNi₂ (n=1–6) clusters[J]. Chin. Phys. B, 2012, 21(3): 33101-033101.

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Density functional theory study of Mg_nNi₂ (n=1–6) clusters

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