高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 77.

• 研究论文 • 上一篇    下一篇

(GaN)n(n=2~10)系列团簇最低能量结构的研究

李恩玲, 祁伟, 李小平, 朱红, 杨春燕, 王进宇   

  1. 西安理工大学理学院, 西安 710048
  • 收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
  • 通讯作者: 李恩玲, 女, 博士, 教授, 主要从事纳米半导体材料的制备与模拟. E-mail: lienling@xant.edu.cn
  • 基金资助:

    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.

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.

摘要:

采用密度泛函理论(DFT)的B3LYP方法在6-31G*水平上, 对(GaN)n(n=2~10)系列团簇的结构进行优化, 并对体系的成键特性、光电子能谱及极化率进行了计算与分析, 得到了(GaN)n(n=2~10)团簇的最稳定结构. 结果表明, 在所研究的团簇中, Ga5N5, Ga9N9的基态结构最稳定. 当n≤5时, 其基态几何结构大多为平面结构; N—N键在这些团簇的形成过程中起决定性的作用. 当n≥6时, 其基态几何结构为立体结构; 团簇中存在大量Ga—N键并构成多元环结构, 说明随着原子数的增多, 由Ga和N组成的环形结构起决定性作用.

关键词: 团簇; 密度泛函理论; 几何结构; 光电子能谱; 极化率

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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