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高等学校化学研究 ›› 1999, Vol. 15 ›› Issue (1): 52-57.

• Articles • 上一篇    下一篇

Nonorthogonal Tight binding Study of the Geometries and Electronic Properties of Ge n (n =2—20) Clusters

LI Si-dian1, ZHAO Ji-jun2, WANG Guang-hou 2   

  1. 1. Taiyuan TeachersCollege, Taiyuan, 030001;
    2. Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing, 210093
  • 收稿日期:1998-02-09 出版日期:1999-01-24 发布日期:2011-08-17
  • 通讯作者: LI Si-dian
  • 基金资助:

    Supported by the National Natural Science Foundation of China.

Nonorthogonal Tight binding Study of the Geometries and Electronic Properties of Ge n (n =2—20) Clusters

LI Si-dian1, ZHAO Ji-jun2, WANG Guang-hou 2   

  1. 1. Taiyuan TeachersCollege, Taiyuan, 030001;
    2. Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing, 210093
  • Received:1998-02-09 Online:1999-01-24 Published:2011-08-17
  • Supported by:

    Supported by the National Natural Science Foundation of China.

PDF (PC)

摘要： The universal-parameter nonorthogonal tight-binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Gen (n =2—20). A complete agreement with available ab initio results from the lowest energy structures for Ge2—Ge6 was obtained and reasonable structures for these clusters were predicted and compared with those of corresponding silicon clusters in the range of n =7—20. The averaged discrepancy with experiments in binding energies for n =2—7 is about 6% and the calculated electron affinities agree well with the measured values in the range of n =2—8 as well.

关键词: Germanium cluster, Tight-binding study, Geometry, Electronic property

Abstract: The universal-parameter nonorthogonal tight-binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Gen (n =2—20). A complete agreement with available ab initio results from the lowest energy structures for Ge2—Ge6 was obtained and reasonable structures for these clusters were predicted and compared with those of corresponding silicon clusters in the range of n =7—20. The averaged discrepancy with experiments in binding energies for n =2—7 is about 6% and the calculated electron affinities agree well with the measured values in the range of n =2—8 as well.

Key words: Germanium cluster, Tight-binding study, Geometry, Electronic property