摘要
采用基于广义梯度近似的密度泛函理论研究了铬掺杂铑团簇RhnCr(n=1～7)的几何结构、稳定性及电子结构.结果表明:Rh3Cr具有较高的稳定性,可视为幻数结构团簇;给定尺寸时所研究RhnCr混合团簇表现出明显的磁性结构依赖关系;相较纯Rhn+1,RhnCr在n=3、5、6时团簇磁矩增大;多数情况下,相对于纯Rh团簇,Cr掺杂增强了团簇反应活性.
Geometries,stabilities and electronic properties of RhnCr（n=1～7） clusters have been studied using density-functional theory.Our results show that Rh3Cr can be considered as a magic-number cluster.Strong dependence of cluster magnetism on structural isomers is found for all these RhnCr clusters.The magnetic moments of RhnCr are enhanced for n = 3,5 and 6 as comparing that of pure Rhn＋1 clusters.In most cases,doping of Cr in Rhn increases the chemical activity.
出处
《新疆大学学报（自然科学版）》
CAS
2011年第1期65-70,共6页
Journal of Xinjiang University(Natural Science Edition)
基金
国家自然科学基金(10864005)
教育部留学回国人员科研启动基金资助项目
关键词
RhnCr团簇
磁性
密度泛函理论
碎裂能
RhnCr cluster
magnetism
density-functional theory
fragmentation energy
