原子与分子物理学报2013，Vol.30Issue(4)：564-570,7.DOI:10.3969/j.issn.1000-0364.2013.04.009
混合团簇Cu12A(A=Fe、Co、Ni)结构及能量特性的密度泛函研究
Density functional study of the structural and energetic properties of Cu12A (A=Fe,Co,Ni) clusters
摘要
Abstract
Started from the non-compact low symmetric ground-state geometry of Cu13 and four types 13atom high-symmetric (Ih,Oh,D5h,D3h) close-packed structures,by replacing a doping atom in the unequivalent position,the structural and energetic properties of the mixed Cu12A (A=Fe,Co,Ni) clusters are systematically studied by using the density-functional theory.Our results show that:For Cu12A (A=Fe,Co) clusters,each prefers to the Ih-replacing geometry as the ground-state structure,and with replacing the central atom to form a high-symmetric structure,but for Cu12 Ni,its ground-state structure is a non-compact low symmetric one similar to that of Cu13.The stability sequences of those structures from replacing the unequivalent positions of the ground-state geometry of Cu13 are nearly same for all these doping atoms (Fe,Co and Ni),and the center-replacing doping structures are all superior to the surfacereplacing doping structures when replacing the four high-symmetric structures (Fe and Co are all stronger than Ni).There is no obvious isomerism for the ground-state of all these doping clusters.关键词
团簇/密度泛函理论/基态/对称性Key words
cluster/ density-functional theory/ ground-state/ symmetry分类
数理科学引用本文复制引用
热比古丽·图尔荪,姜园园,阿布来提·阿布力孜,段海明..混合团簇Cu12A(A=Fe、Co、Ni)结构及能量特性的密度泛函研究[J].原子与分子物理学报,2013,30(4):564-570,7.基金项目
新疆维吾尔自治区自然科学基金(2011211A008) （2011211A008）
