原子与分子物理学报Issue(6)：977-982,6.DOI:10.3969/j.issn.1000-0364.2015.12.011
密度泛函理论研究KBn（n=1-9）团簇的结构和性质
Density functional theory study on the structures and properties of KB n (n=1-9) clusters
摘要
Abstract
The ground state geometry structures of the KB n ( n=1-9 ) clusters are studied by using the general-ized gradient approximation ( GGA) based on the density functional theory framework. We have systematically calculated the binding energy per atom ( E b ) , the second-order difference of energy (△2 E ) , splitting energy (9D(n,n-1)), and the gap between the highest occupy orbit (HOMO) and the lowest unoccupy orbit (LU-MO). The results indicate that with the change in size of KBn(n=1-9) clusters, its stability will be gradually increased, where KB3 and KB5 are attributed to magic number clusters. The energy gap of KBn(n=1-9) clus-ters presents the change of oscillation with the increasing of the total number of atom. Besides, the analysis of density of states suggests that the change of oscillation is due to the gap difference of clusters.关键词
团簇/稳定结构/密度泛函理论/态密度Key words
Clusters/Stable structure/Density functional theory/State density分类
数理科学引用本文复制引用
孙凌涛,郭朝中,石东平..密度泛函理论研究KBn（n=1-9）团簇的结构和性质[J].原子与分子物理学报,2015,(6):977-982,6.基金项目
重庆文理学院校级科研项目(Y2013CJ26, R2014CJ02, Y2014CJ24) （Y2013CJ26, R2014CJ02, Y2014CJ24）
重庆市基础与前沿研究计划项目(cstc2014jcyjA50038) （cstc2014jcyjA50038）
重庆市高校微纳米材料工程与技术重点实验室度开放课题(KFJJ1404) （KFJJ1404）
