CRCU

Chemical Research in Chinese Universities ›› 2004, Vol. 20 ›› Issue (5): 640-646.

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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).

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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