Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 77.

• Articles • Previous Articles     Next Articles

Study of Lowest Energy Structure About (GaN)n(n=2—10) Clusters

LI En-Ling*, QI Wei, LI Xiao-Ping, ZHU Hong, YANG Chun-Yan, WANG Jin-Yu   

  1. School of Science, Xi′an University of Technology, Xi′an 710048, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: LI En-Ling. E-mail: lienling@xant.edu.cn
  • Supported by:

    西安市应用材料创新基金(批准号: XA-AM-200212); 西安市应用发展研究计划项目(批准号: YF07064); 西安理工大学博士启动基金(批准号: 108-210904)资助.

Abstract:

Geometric structure and relative stability of(GaN)n(n=2—10) clusters were studied with the density functional-theory with 6-31G* basis sets of B3LYP. The geometric structures of ground state of (GaN)n(n=2—10) clusters were obtained. The bond properties, photoelectron energy spectroscopy and polarizability of the isomers of (GaN)n(n=2—10) clusters were calculated and analyzed. The results show that among the (GaN)n(n=2—10) clusters, Ga5N5, Ga9N9 are more stable. The most structures of optimized (GaN)n(n≤5) clusters are planar structure, and N—N bonds play a crucial role in stabilizing cluster. When n>6, the structures of optimized (GaN)n(n=2—10) clusters are spacial structure. The Clusters exist in a large number of Ga—N bonds and form multi-ring structure, the ring structures of Ga and N play an important role with the increase of the number of total atoms.

Key words: Cluster; Density functional theory; Geometry structure; Photoelectron energy spectroscopy; Polarizability

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