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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)† |
a. College of Material Science and Engineering, Sichuan University, Chengdu 610065, China;
b. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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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.
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Received: 13 April 2011
Revised: 09 September 2011
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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36.40.Vz
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(Optical properties of clusters)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10676022). |
Corresponding Authors:
Sheng Yong,shengyong69@163.com
E-mail: shengyong69@163.com
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Cite this article:
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 MgnNi2 (n=1–6) clusters 2012 Chin. Phys. B 21 033101
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