Citation: LIU Jiang, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structure Characteristics and Stability of AlnO2± Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 805-810. doi: 10.3866/PKU.WHXB201202072 shu

Structure Characteristics and Stability of AlnO2± Clusters

  • Received Date: 3 November 2011
    Available Online: 7 February 2012

    Fund Project: 国家自然科学基金(20771069, 20871077) (20771069, 20871077)山西省高校科技研究基金(20091015)资助项目 (20091015)

  • 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.
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