中国物理B ›› 2007, Vol. 16 ›› Issue (8): 2394-2399.doi: 10.1088/1009-1963/16/8/040

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DFT study on the structure and spectra of Ga5P5 cluster

陈宏善1, 宋燕1, 张材荣2, 许广济3   

  1. (1)College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China; (2)College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;School of Science, Lanzhou University of Technology, Lanzhou 730050, China ;State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China; (3)State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China
  • 收稿日期:2006-02-08 修回日期:2006-12-29 出版日期:2007-08-20 发布日期:2007-08-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10647006) and Natural Science Foundation of Gansu Province, China (Grant No~3ZS042-B25-023).

DFT study on the structure and spectra of Ga5P5 cluster

Zhang Cai-Rong(张材荣)a)b)c), Chen Hong-Shan(陈宏善)a)† , Song Yan(宋燕)a), and Xu Guang-Ji(许广济)c)   

  1. a College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China; b School of Science, Lanzhou University of Technology, Lanzhou 730050, China; c State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China
  • Received:2006-02-08 Revised:2006-12-29 Online:2007-08-20 Published:2007-08-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~10647006) and Natural Science Foundation of Gansu Province, China (Grant No~3ZS042-B25-023).

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摘要： In this paper, possible structures of Ga5P5 cluster were optimized by using density functional method with generalized gradient correction (B3LYP). The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for Ga5P5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33--2.43{\AA} is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.

关键词: Ga5P5 cluster, density functional theory, electronic structure, IR and raman spectra

Abstract: In this paper, possible structures of Ga5P5 cluster were optimized by using density functional method with generalized gradient correction (B3LYP). The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for Ga5P5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33--2.43? is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.

Key words: Ga5P5 cluster, density functional theory, electronic structure, IR and raman spectra

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 33.20.Ea (Infrared spectra) 33.20.Fb (Raman and Rayleigh spectra (including optical scattering) ?) 36.40.Cg (Electronic and magnetic properties of clusters)