物理化学学报 >> 2012, Vol. 28 >> Issue (04): 805805-810..doi: 10.3866/PKU.WHXB201202072

理论与计算化学 上一篇    下一篇

AlnO2±团簇结构的几何特征与稳定性

马文瑾1,2, 刘将1, 宋翔1, 张献明1, 武海顺1   

  1. 1. 山西师范大学化学与材料科学学院, 山西临汾 041004;
    2. 山西师范大学化工技术研究所, 山西临汾 041004
  • 收稿日期:2011-11-03 修回日期:2011-11-03 发布日期:2012-03-21
  • 通讯作者: 马文瑾, 武海顺 E-mail:ma_w_j@163.com; wuhs@dns.sxnu.edu.cn
  • 基金资助:

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

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).

摘要: 采用密度泛函理论(DFT)的B3LYP方法, 在6-311G**水平上对AlnO2± (n=1-10)团簇的几何和电子结构进行了理论计算. 讨论了混合团簇的基态结构与振动频率, 以及电荷转移与分子轨道. 结果表明, AlnO2± (n>1)团簇的基态结构都是2个较小的AlmO(mn)分子碎片通过Al 原子或1个Al4O2局部结构与Al 簇相结合形成的.通过对基态结构的能量分析, 得到了AlnO2±团簇的稳定性信息.

关键词: AlnO2±团簇, 基态结构, 密度泛函理论, 稳定性

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