中国物理B ›› 2005, Vol. 14 ›› Issue (3): 529-532.doi: 10.1088/1009-1963/14/3/017

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Ab initio study of the electronic properties of the planar Ga5N5 cluster

郑浩平, 郝静安   

  1. Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China
  • 收稿日期:2004-08-18 修回日期:2004-09-27 出版日期:2005-03-02 发布日期:2005-03-02
  • 基金资助:
    Project supported by the Science and Technology Development Foundation of Shanghai (Grant No 00JC14051), and by the Shanghai Supercomputer Center.

Ab initio study of the electronic properties of the planar Ga5N5 cluster

Zheng Hao-Ping (郑浩平), Hao Jing-An (郝静安)   

  1. Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China
  • Received:2004-08-18 Revised:2004-09-27 Online:2005-03-02 Published:2005-03-02
  • Supported by:
    Project supported by the Science and Technology Development Foundation of Shanghai (Grant No 00JC14051), and by the Shanghai Supercomputer Center.

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摘要： The first-principles, all-electron, ab initio calculations have been performed for an the amazing stable planar structure of Ga5N5theory. Electronic structure, electron affinity, ionization potential, and binding energy are obtained. No spin magnetic moment is found. The results show that the planar structure of the Ga5N5 cluster is stable. It is found that for the planar structure of Ga5N5 cluster, three nitrogen atoms in the N3 subunit bind together with large electron transfer although no free N3 can exist. This may be important to the stability of the planar structure of the Ga5N5 cluster which has the lowest ground-state energy.

关键词: GanNn cluster, electronic structure

Abstract: The first-principles, all-electron, ab initio calculations have been performed for an the amazing stable planar structure of Ga5N5 cluster based on the density functional theory. Electronic structure, electron affinity, ionization potential, and binding energy are obtained. No spin magnetic moment is found. The results show that the planar structure of the Ga5N5 cluster is stable. It is found that for the planar structure of Ga5N5 cluster, three nitrogen atoms in the N3 subunit bind together with large electron transfer although no free N3 can exist. This may be important to the stability of the planar structure of the Ga5N5 cluster which has the lowest ground-state energy.

Key words: GanNn cluster, electronic structure

中图分类号:  (Electronic and magnetic properties of clusters)

  • 36.40.Cg
36.40.Mr (Spectroscopy and geometrical structure of clusters) 31.15.A- (Ab initio calculations) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 34.70.+e (Charge transfer)