XLu_m(X=Ag,Au;m=1-3)小团簇的结构与稳定性研究  

Study on structure and stability of XLu_m( X = Ag,Au; m = 1-3) clusters

作　　者：刘凤丽[1] 胡纪平[2] LIU Feng-Li;HU Ji-Ping(College of Physical Science and Technology,Heilongjiang University,Harbin 150080,China;School of Applied Science,Beijing Information Science and Technology University,Beijing 100192,China)

机构地区：[1]黑龙江大学物理科学与技术学院,哈尔滨150080 [2]北京信息科技大学理学院,北京100192

出　　处：《黑龙江大学工程学报》2019年第4期34-38,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XLum(X=Ag,Au;m=1-3)的结构和稳定性。计算得到了AgLum(m=1-3)和AuLu2体系的稳定构型,计算出XLu m(X=Ag,Au;m=1-3)体系的平均结合能,含Au团簇的平均结合能均比对应的含Ag体系的大,稳定性较强。同时计算了体系的能隙。Small clusters XLu m(X=Ag,Au;m=1-3)are studied using density functional theory at BPW91 method with pseudopotentials.The stable structures of AgLu n(n=1-3)and AuLu 2 were optimized.The average binding energies of ground state structures for XLu m(m=1-3)were obtained.The results shows that the binding energy of AuLu m(m=1-3)cluster is larger than the corresponding data of AgLu m(m=1-3)cluster,it means that AuLu m(m=1-3)is more stable.And the HOMO-LUMO gaps of XLu m(m=1-3)clusters were also calculated.

关 键 词：XLu m(X=Ag Au m=1-3) BPW91 平均结合能 HOMO-LUMO能隙 

分 类 号：O561.1[理学—原子与分子物理]