原子与分子物理学报2016，Vol.33Issue(4)：639-645,7.DOI:10.3969/j.issn.1000-0364.2016.08.012
混合团簇 Cu11Fe2的的密度泛函研究
Density functional study of the mixed cluster Cu11 Fe2
摘要
Abstract
Started from the non-compact low symmetric ground -state geometry of Cu13 and four types 13-at-om high-symmetric (Ih, Oh, D5h, D3h) close-packed structures, by replacing two doping atoms in the un-equivalent positions , the stability and magnetism of the mixed Cu 11 Fe2 cluster are systematically studied by using the density-functional theory.Our results show that:For the four high-symmetric structures, the center-re-placing doping structures are all more stable than the surface -replacing doping structures .The ground -state geometry of Cu 13 is an I h-replacing structure with the central atom and one surface atom replaced , which is to-tally different from that of the ground -state of Cu13.For the Cu11 Fe2 cluster there is no obvious isomerism for its ground-state.With comparison to Cu 13 , the stability and magnetism all are enhanced in the Cu 11 Fe2 clusters.关键词
团簇/密度泛函理论/基态/磁性Key words
Cluster/Density-functional theory/Ground-state/Magnetism分类
数理科学引用本文复制引用
扎吾热・阿斯了汉,马锋霞,段海明..混合团簇 Cu11Fe2的的密度泛函研究[J].原子与分子物理学报,2016,33(4):639-645,7.基金项目
国家自然科学基金（11164029，10864005）；新疆维吾尔自治区自然科学基金 （）
