重金属团簇(M_2Te)_3(M=Au,Ag,Cu)赝势从头算研究  

Pseudopotential ab initio study of heavy metal mixed/doped clusters(M_2Te)_3(M=Au,Ag,Cu)

作　　者：其木苏荣[1] 刘凤敏[1] 赵永芳[2] 井孝功[2] 

机构地区：[1]北京信息科技大学基础部,北京100085 [2]哈尔滨工业大学凝聚态科学与技术研究中心,哈尔滨150001

出　　处：《原子与分子物理学报》2006年第5期797-803,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10274015);哈尔滨工业大学校科学研究基金

摘　　要：使用相对论和非相对论赝势,在HF和MP2理论水平上研究了重金属混合/掺杂团簇(M2Te)3(M=Au,Ag,Cu)的几何构型和稳定性.结果显示,团簇存在具有D3h,C2v和C3v对称性的三种稳定异构体,并且各异构体之间能量相差很小.电子相关效应对M-M键长的修正十分显著,而对M-Te键长和Te-M-Te键角的修正非常小.相对论效应使所有键长变短、Te-M-Te键角变大.两种效应都提高振动频率、降低能量,使团簇结构变得更加紧凑,使多聚物趋于更加稳定.The geometric structures and stabilities of heavy metal mixed/doped cluster(M_2Te)_3(M=Au,Ag,Cu) are studied at the HF and MP2 theoretical levels,using relativistic and nonrelativistic pseudopotentials.The results show that there exist three kinds of isomer that have symmetries of D_(3h),C_(2v) and C_(3v) respectively;with energy separations are rather small.The electron correlation effects reduce M-M bond lengths significantly,but influence on bond lengths M-Te and bond angles Te-M-Te are very small.The relativistic effects decrease all bond lengths and increase Te-M-Te bond angles slightly.Both effects increase vibrational frequencies,decrease energies and make the clusters trend to more compact and more stable.

关 键 词：重金属混合/掺杂团簇 三聚物 电子相关效应 相对论效应 

分 类 号：O561.1[理学—原子与分子物理]