Al_2Be_N(N=1-12)团簇最低能量结构的稳定性和电子特性的密度泛函理论研究  

Density fuctional theory study of the stability and electronic properties of lowest energy structures for Al_2Be_N(N=1～12) clusters

作　　者：姚建刚[1] 王献伟[1] 井群[1] 王渊旭[1] 

机构地区：[1]河南大学物理与电子学院计算材料科学研究所,开封475004

出　　处：《原子与分子物理学报》2008年第2期308-312,共5页Journal of Atomic and Molecular Physics

摘　　要：采用密度泛函理论(DFT)的B3LYP方法,在6-311G水平上对Al2BeN(N=1～12)团簇的各种可能构型进行几何结构优化和频率分析,得到了团簇的最低能量结构.并对Al-Be最近邻键长,平均结合能,二阶能量差分,能隙和Al原子的电子位形进行了讨论.结果表明:Al原子掺杂对纯Be团簇结构影响不大;Al-Be最近邻键长和团簇的平均结合能随N的增加表现出了不同的变化趋势;Al原子的化合价出现了由一价到三价的变化;N=7是团簇的幻数.The geometric structures and vibrational frequency of the Al2BeN（N=1～12） clusters have been invesitaged and the lowest energy structures have been obtained by using B3LYP/6-311G based on density functional theory（DFT）.Also,the shortest distance of Al-Be,average binding energy,second finite difference of the total energy,energy gap and the electronic configuration of Al atom have been discussed.The results indicate：The structures of host Be clusters are not obviously changed by the dope of Al atom.The shortest distance of Al-Be and average binding energy exhibit differently changing trend with the increase of the cluster size.The chemical valence of Al atom exhibits the transition from monovalence to trivalence;N=7 is the magnic number of Al2BeN（N=1～12） clusters.

关 键 词：Al2BeN(N=1~12)团簇 最低能量结构 稳定性 电子特性 

分 类 号：O641[理学—物理化学]