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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.
Based on the density functional theory (DFT) method, a comprehensive structural optimization of n-icosahedral metal X13 (X = Cr, Mn, Fe, Co) The results show that the negative charge can enhance the stability of clusters, the influence of charge on the distance between different clusters is different, and the influence of charge on the magnetic properties of different clusters is also different , Especially the negative charge can greatly increase the magnetism of the Fe13 and Co13 clusters. The influence of charge on the magnetic properties of different clusters is not realized by the change of the distance between atoms, but by the charge transfer and hybridization influences.