二元合金小团簇Au_nX_m(X=La,Lu;m+n=4)的结构与稳定性研究  

Theoretical study of structure and stability of Au_nX_m(X=La,Lu;m+n=4) clusters

作　　者：刘凤丽[1] LIU Feng-Li(College of Physical Science and Technology,Heilongjiang University,Harbin 150080,China)

机构地区：[1]黑龙江大学物理科学与技术学院,哈尔滨150080

出　　处：《黑龙江大学工程学报》2018年第4期47-51,共5页Journal of Engineering of Heilongjiang University

基　　金：黑龙江省教育厅科学技术研究项目(12521425)

摘　　要：采用密度泛函BPW91方法研究了二元合金小团簇Au_nX_m(X=La,Lu; m+n=4)的基态结构和稳定性。计算得到了Au_nX_m(X=La,Lu; m+n=4)体系的基态构型和结合能,Au Lu3体系的结合能最小为8. 24 eV,结构相对不稳定,而Au3La体系的结合能最大为10. 4 eV,结构相对稳定。同时计算了体系的能隙。Small clusters AunXm(X=La,Lu;m+n=4)are studied by using density functional theory at BPW91 method with pseudopotentials.The ground state structures of AunXm(X=La,Lu;m+n=4)were optimized.The binding energies of AunXm(X=La,Lu;m+n=4)were obtained.The results shows that the binding energy of AuLu 3 cluster is 8.24 eV,which is the smallest and means that this cluster is unstable,and the binding energy of Au 3 La cluster is 10.4 eV,which is the biggest and means that this cluster is very stable.The HOMO-LUMO gaps of AunXm(X=La,Lu;m+n=4)clusters were also calculated.

关 键 词：AunXm(X=La Lu m+n=4) BPW91 结合能 能隙 

分 类 号：O561.1[理学—原子与分子物理]