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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
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)
关键词
团簇
密度泛函理论
基态
同分异构
Cluster
Density-functional theory
Ground-state
Isomerism