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高等学校化学研究 ›› 2004, Vol. 20 ›› Issue (5): 640-646.

• Articles • 上一篇    下一篇

Structure and Properties of Semiconductor Microclusters GanPn(n=1-4): A First Principle Study

ZHANG Cai-rong1,2, CHEN Hong-shan1, WANG Guang-hou3   

  1. 1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, P. R. China;
    2. School of Sciences, Lanzhou University of Technology, Lanzhou 730050, P. R. China;
    3. National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093, P. R. China
  • 收稿日期:2003-07-29 出版日期:2004-10-24 发布日期:2011-08-06
  • 基金资助:

    Supported by the West Visiting Scholar Foundation of the Educational Ministry of China and the Natiional Natural Science Foundation of China(No.10347007).

Structure and Properties of Semiconductor Microclusters GanPn(n=1-4): A First Principle Study

ZHANG Cai-rong1,2, CHEN Hong-shan1, WANG Guang-hou3   

  1. 1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, P. R. China;
    2. School of Sciences, Lanzhou University of Technology, Lanzhou 730050, P. R. China;
    3. National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093, P. R. China
  • Received:2003-07-29 Online:2004-10-24 Published:2011-08-06
  • Supported by:

    Supported by the West Visiting Scholar Foundation of the Educational Ministry of China and the Natiional Natural Science Foundation of China(No.10347007).

PDF (PC)

摘要： The possible geometrical structures and relative stabilities of semiconductor microclusters GanPn(n= 1-4) were studied by virtue of density functional calculations with generalized gradient approximation (B3LYP).For the most stable isomers of GanPn(n= 1-4) clusters, the electronic structure, vibrational properties,dipole moment, polarizability and ionization potential were analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.

关键词: GanPn(n=1-4) cluster, Vibrational property, Ionization potential, Dipole moment, Polarizability

Abstract: The possible geometrical structures and relative stabilities of semiconductor microclusters GanPn(n= 1-4) were studied by virtue of density functional calculations with generalized gradient approximation (B3LYP).For the most stable isomers of GanPn(n= 1-4) clusters, the electronic structure, vibrational properties,dipole moment, polarizability and ionization potential were analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.

Key words: GanPn(n=1-4) cluster, Vibrational property, Ionization potential, Dipole moment, Polarizability