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
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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 (m<n) 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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