AlnO2^±团簇结构的几何特征与稳定性

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（m〈n）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....

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Bibliographic Details
Published in物理化学学报 Vol. 28; no. 4; pp. 805 - 810
Main Author 马文瑾 刘将 宋翔 张献明 武海顺
Format Journal Article
LanguageChinese
Published 2012
Subjects
AlnO2±团簇
基态结构
密度泛函理论
稳定性
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ISSN1000-6818

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Summary: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（m〈n）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.
Bibliography:11-1892/06
MA Wen-Jin , LIU Jiang SONG Xiang ZHANG Xian-Ming WU Hai-Shun , （ 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）
AlnO2±cluster; Ground state structure; Density functional theory; Stability
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 Al m O（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.
ISSN:1000-6818