Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 13103-013103.doi: 10.1088/1674-1056/23/1/013103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Density functional theory study of Mg2Nin (n=1–8) clusters

张建婷, 李晶, 盛勇   

  1. College of Material Science and Engineering, Sichuan University, Chengdu 610065, China
  • 收稿日期:2013-03-21 修回日期:2013-06-27 出版日期:2013-11-12 发布日期:2013-11-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

Density functional theory study of Mg2Nin (n=1–8) clusters

Zhang Jian-Ting (张建婷), Li Jing (李晶), Sheng Yong (盛勇)   

  1. College of Material Science and Engineering, Sichuan University, Chengdu 610065, China
  • Received:2013-03-21 Revised:2013-06-27 Online:2013-11-12 Published:2013-11-12
  • Contact: Sheng Yong E-mail:shengyong69@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

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摘要： The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin (n=1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

关键词: Mg2Nin clusters, density functional theory, geometrical structures, stability

Abstract: The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin (n=1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

Key words: Mg2Nin 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)