Cu_nZn(n=1～12)团簇结构和性质的第一性原理研究  

First-principle Study on the Structure and Properties of Cu_nZn( n = 1-12) Clusters

作　　者：冯江平 邝向军[1] FENG Jiangping;KUANG Xiangjun(School of Science,Southwest University of Science and Technology,Mianyang 621010,Sichuan,China)

机构地区：[1]西南科技大学理学院,四川绵阳621010

出　　处：《西南科技大学学报》2019年第1期8-12,85,共6页Journal of Southwest University of Science and Technology

基　　金：四川省教育厅重点基金项目资助(14zd1116)

摘　　要：采用PW91交换关联势和全电子相对论赝势,对Cu_nZn(n=1～12)团簇进行了密度泛函理论计算。结果表明,Cu_nZn(n=1,3,4,6～12)团簇的最低能量几何结构可以通过Zn原子替换在Cu_n+1团簇中一个Cu原子或者在Cu_n团簇添加一个Zn原子来产生。但是Cu_2Zn和Cu_5Zn的基态结构变化较大,Cu_2Zn为线性结构而Cu3为平面结构,Cu_5Zn为立体结构而Cu6为平面结构,其变化的主要原因来源于它的电子结构。在与相应的纯Cu团簇中的Cu-Cu键相比时,Cu_nZn团簇的Cu-Zn键较弱,且键长较长,并且Cu_nZn团簇中远离Zn原子的大部分Cu-Cu键比纯Cu团簇中Cu-Cu键强。在掺杂Zn原子后Cu_n团簇的二阶差分能产生了非常明显的奇偶转换现象。An all-electron scalar relativistic calculation on CunZn(n=1-12) clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level.Our results show that the lowest energy geometry of Cu n Zn ( n =1,3,4,6-12) clusters can be generated by substituting Zn atom for one Cu atom of the Cu n +1 cluster or adding Zn to the Cu n cluster.The ground state structures of Cu 2Zn and Cu 5Zn clusters vary significantly due to their electronic structure in that Cu 2Zn is linear structure and Cu 5Zn is three-dimensional structure,while Cu 3 and Cu 6 are planar structures.The Cu Zn bond in Cu n Zn clusters is weaker and has a longer bond length when compared with the Cu Cu bond in the corresponding pure Cu cluster,and most of the Cu Cu bonds far from the Zn atoms in Cu n Zn clusters are stronger than the Cu Cu bond in pure Cu clusters.Doped with Zn atoms,the second-order difference of energy for Cun clusters produces a very significant parity conversion phenomenon.

关 键 词：铜团簇 全电子相对论赝势 密度泛函理论 催化 

分 类 号：O561[理学—原子与分子物理]