Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (04): 805-810.doi: 10.3866/PKU.WHXB201202072

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structure Characteristics and Stability of AlnO2± Clusters

MAWen-Jin1,2, LIU Jiang1, SONG Xiang1, ZHANG Xian-Ming1, WU Hai-Shun1   

  1. 1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China;
    2. Institute of Chemical Technology, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2011-11-03 Revised:2011-11-03 Published:2012-03-21
  • Contact: MAWen-Jin, WU Hai-Shun E-mail:ma_w_j@163.com; wuhs@dns.sxnu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20771069, 20871077) and Natural Science Foundation for University Scientists of Shanxi Province, China (20091015).

Abstract: The geometric configurations and electronic structures of AlnO2± (n=1-10) clusters were studied using the B3LYP density functional theory (DFT) at the 6-311G** level. The ground state structure, vibrational frequency, charge transfer, and molecular orbital of the doped clusters are discussed. The results showed that the ground states of the AlnO2± (n>1) clusters were combinations of two smaller AlmO (mn) fragments and the Al clusters shared an Al atom or local structure of one Al4O2. Stability information for the AlnO2± clusters was obtained by analyzing the energy of the ground state structure.

Key words: AlnO2± cluster, Ground state structure, Density functional theory, Stability

MSC2000: 

  • O641