AlnO2^±团簇结构的几何特征与稳定性  

Structure Characteristics and Stability of Al_nO_2~±Clusters

作　　者：马文瑾[1,2] 刘将[1] 宋翔[1] 张献明[1] 武海顺[1] 

机构地区：[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

出　　处：《物理化学学报》2012年第4期805-810,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20771069;20871077);山西省高校科技研究基金(20091015)资助项目~~

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(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.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.

关 键 词：AlnO2±团簇 基态结构 密度泛函理论 稳定性 

分 类 号：O641.1[理学—物理化学]