华侨大学学报（自然科学版）Issue(1)：35-39,5.DOI:10.11830/ISSN.1000-5013.2015.01.0035
铂金团簇结构与稳定性的密度泛函研究
Density Functional Theory Study of the Structures and Relative Stabilities of Platinum Clusters
摘要
Abstract
Based on the combination of saunders kick global minimum stochastic search and density functional theory,the structures,relative stabilities,as well as the relationship of these properties along with the cluster size have been system-atically investigated for small bare platinum clusters Ptλn (2≤n≤9,λ=0,-1).We found that,with the theoretical analy-sis of the calculating results:neutral and negative ground state configuration of the cluster in the size of the study in this article are more likely to have low symmetry within the framework of three-dimensional structure;the average binding en-ergy of the system will increase with the increase in the number of platinum atoms,in addition,the average binding ener-gy of negative clusters larger than the corresponding neutral;calculated dissociation energy and the second difference en-ergy as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon,indicating that odd-numbered clusters keep higher stability compared with their neighboring even-numbered clusters for charged platinum clusters,and the stability of even-numbered clusters is higher than that of the adjacent odd-numbered clusters for neutral platinum clus-ters.关键词
铂金团簇/密度泛函理论/几何结构/稳定性Key words
platinum cluster/density functional theory/geometrical structure/stability分类
数理科学引用本文复制引用
吴珊,王怀谦,李嘉琪,李颖钰,余逸男,韩佳..铂金团簇结构与稳定性的密度泛函研究[J].华侨大学学报（自然科学版）,2015,(1):35-39,5.基金项目
中央高校基本科研业务费，国家自然科学基金培育计划专项项目（JB-ZR1201）；福建省高校杰出青年科研人才项目（JA13009）；福建省自然科学基金资助项目（2012J05005）；福建省新世纪优秀人才支持计划项目 （）
