合金团簇Ag_(m)X_(n)(X=In, Ga;m+n=5)的密度泛函研究  

Density functional theory method on the binary⁃alloy clusters Ag_(m)X_(n)(X=In,Ga;m+n=5)

作　　者：刘凤丽[1] LIU Fengli(College of Physical Sciences 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(中英俄文)》2024年第4期12-20,共9页Journal of Engineering of Heilongjiang University

基　　金：国家自然科学基金项目(11474079)

摘　　要：团簇的精准构型的确定有助于在原子级别上对团簇的组成、尺寸以及表面结构进行控制,团簇中任意一个原子的改变均会影响其物理化学性质,因此研究团簇的结构和稳定性十分必要。采用密度泛函理论在B3LYP水平上研究了合金团簇Ag_(m)X_(n)(X=In,Ga;m+n=5)的结构和稳定性,优化得到了体系的基态结构并计算出基态结构的结合能、垂直电离能、垂直亲和能和振动频率,给出各个体系基态结构的最高占据轨道和最低非占据轨道的可视图、能级并计算出能隙。Since the precise configurations of clusters are beneficial to composition,size and surface structures of clusters at the atomic level.So it is necessary to study the structure and stability of clusters because physical and chemical properties of the clusters could be affected by the change of any atom in the clusters.The structures and stabilities of the ground state alloy clusters Ag_(m)X_(n)(X=In,Ga;m+n=5)are the first predicted by using density functional theory at B3LYP level.The binding energies the vertical ionization energies,the vertical affinity energies of Ag_(m)X_(n)(X=In,Ga;m+n=5)clusters are calculated.Meanwhile,the pictures of HOMO and LUMO,HOMO energies,LUMO energies and energy gaps of the ground state Ag_(m)X_(n)(X=In,Ga;m+n=5)clusters are investigated.

关 键 词：密度泛函理论 B3LYP泛函 Ag_(m)X_(n)(X=In Ga m+n=5) 结合能 能隙 

分 类 号：O561.1[理学—原子与分子物理]