荷电(±1)对二十面体X_(13)(X=Cr,Mn,Fe,Co)团簇的稳定性与磁性的影响  

Effects of charge on the stability and magnetism of X_(13)(X=Cr,Mn,Fe,Co) metal clusters

作　　者：冯翠菊[1] 蔡莉莉[1] 

机构地区：[1]华北科技学院基础部,北京101601

出　　处：《分子科学学报》2015年第2期145-149,共5页Journal of Molecular Science

基　　金：河北省教育厅科技基金资助项目(A2013024);中央高校基本科研业务费(JCB2013B09)

摘　　要：采用基于密度泛函理论的计算方法,对正二十面体金属X13(X=Cr,Mn,Fe,Co)中性和荷电团簇进行了全面的结构优化计算,研究了荷电对团簇的稳定性和磁性的影响.结果表明:荷负电能够使团簇的稳定性增强;荷电对不同团簇的原子间距离的影响不同;同时荷电对不同团簇磁性的影响也是不一样的,尤其是荷负电能够使Fe13和Co13团簇的磁性大大增强;荷电对不同团簇磁性的影响不是通过原子间距离的变化来实现的,而是受到原子内部电荷的转移和杂化程度的影响.The structural stability and magnetic properties of the icosahedral X13（X=Cr,Mn,Fe,Co）clusters have been obtained by using all-electron density functional theory.The calculated results show that doping one electron could enhance the stability of 13-atom（Cr,Mn,Fe,Co）clusters.The effect of additional charge on bond length and magnetic properties is different.Especially,the gain of one electron will result in the strong increase of the total spin of Fe13 and Co13clusters.The effect of charge on the magnetism of clusters is due to the transfer of atomic charge but not the change of the bond length.

关 键 词：密度泛函 金属团簇 磁性 

分 类 号：O604[理学—化学]