密度泛函理论研究混合团簇Al_(12)X(X=Sc、Ti、V、Gr、Mn、Fe、Co、Ni、Cu、Zn)的结构和磁性  

Density functional study of the structural and magnetic properties of Al_(12)X(X=Sc,Ti,V,Gr,Mn,Fe,Co,Ni,Cu,Zn) clusters

作　　者：阿巴拜克里.吐尔孙 姜园园[1] 文静[1] 段海明[1] 

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2013年第2期216-222,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10864005;11164029);新疆维吾尔自治区自然科学基金(2011211A008)

摘　　要：以四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了Al12X(X=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn)掺杂团簇的结构及磁性.结果表明:除Al12Cr和Al12Fe以外,其它Al12X团簇的基态结构均以Ih替换结构为主,其中前3d元素(X=Sc、Ti、V、Mn)倾向于表面位置替换,而后3d元素(X=Co、Ni、Cu、Zn)则倾向于中心位置替换;Al12Cr和Al12Fe团簇以Oh结构的表面替换为基态结构;对多数3d元素(X=Ti、V、Cr、Fe、Co、Zn)其掺杂团簇均出现明显的近能同分异构现象;相较纯Al13团簇掺杂团簇普遍体现出磁性增强效应.Started from the four types 13-atom high-symmetric （Ih, Oh, Dsh, D3h） close-packed structures and by replacing a 3d group atom in the unequivalent position,the structural and magnetic properties of the doped AlleX （X=Sc,Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn） clusters are systematically studied by u- sing the density-functional theory. Our results show that：except All2 Cr and All2 Fe,all the other All2 X clusters prefer to the /h-replacing geometry as the ground-state structure,and with replacing surface at- om for the early 3d elements （X=Sc,Ti,V,Mn） but the central atom for the late 3d elements （X=Co, Ni,Cu,Zn） ;Al12Cr and AllzFe prefer to the Oh structure with replacing a surface atom as the ground- state,The energy-closed isomers can be found clearly for the doped clusters for most 3d elements （X= Ti,,V,Cr,Fe,Co,Zn） ;Magnetism enhancement effect can be found in general for all these doped clus- ters as comparing with the pure Ala3 cluster.

关 键 词：团簇 密度泛函 基态结构 磁性 

分 类 号：O469[理学—凝聚态物理] O561.1[理学—电子物理学]