中性及带电混合团簇Al_(12)X(X=Li、Na、K、Rb、Cs)结构和磁性的密度泛函研究  

Density functional study of the structural and magnetic properties of neutral and charged Al_(12)X(X=Li,Na,K,Rb,Cs) clusters

作　　者：姜园园[1] 热比古丽.图尔荪 阿布来提.阿布力孜 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》2014年第2期234-240,共7页Journal of Atomic and Molecular Physics

基　　金：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中性及带电Al12X(X=Li、Na、K、Rb、Cs)混合团簇的结构及磁性.结果表明:带电影响团簇稳定性序列且带正电影响显著强于负电情形;相较负电,对中性Al12X及正电Al12X+团簇基态均出现明显的近能同分异构现象;相较中性团簇,带电各混合团簇化学活性普遍降低;全部混合团簇基态均体现出磁矩最小化效应.Started from the four types 13-atom high-symmetric（Ih,Oh,D5h,D3h） close-packed structures and by replacing an alkali metal atom in the unequivalent position,the structural and magnetic properties of the doped neutral and charged Al12X （X=Li,Na,K,Rb,Cs） clusters are systematically studied by using the density-functional theory.Our results show that：Stability sequence of clusters can be influenced by charging and such case will be stronger for the positively-charged clusters than the negatively-charged ones; Isomerism can be found clearly for the ground-states of all those neutral Al12 X and cationic Al12 X＋ clusters as comparing with the anionic ones; Chemical activities of all charged clusters are found to be decreased as compared with the neutral mixed clusters; Minimization of magnetic moments can be found for all these doped clusters in their ground-states.

关 键 词：团簇 密度泛函理论 基态 同分异构 

分 类 号：O469[理学—凝聚态物理] O561.1[理学—电子物理学]