合金团簇AgmXn(X=In,Ga;m+n=5)的密度泛函研究
Density functional theory method on the binary-alloy clusters AgmXn(X=In,Ga;m+n=5)
刘凤丽1
作者信息
- 1. 黑龙江大学物理科学与技术学院,哈尔滨 150080
- 折叠
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AgmXn(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.
Abstract
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 AgmXn(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 AgmXn(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 AgmXn(X=In,Ga;m+n=5)clusters are investigated.
关键词
密度泛函理论/B3LYP泛函/AgmXn(X=In,Ga/m+n=5)/结合能/能隙Key words
density-functional theory/B3LYP functional/AgmXn(X=In,Ga/m+n=5)clusters/binding energies/energy gaps引用本文复制引用
出版年
2024
NETL
NSTL
万方数据