采用密度泛函理论框架下的广义梯度近似(DFT/GGA),对V13团簇及V12M掺杂团簇(M=Sc,Ti,Cr,Mn,Fe,Co,Ni,Y,Zr,Nb,Mo,Tc,Ru)的电子结构和磁性进行研究.通过对团簇的基态几何构型优化计算得到了团簇束缚能、电子结构以及磁矩的大小,系统地分析了V13和V12M团簇磁矩的形成机理以及电子结构与磁性的变化关系.发现掺杂团簇V12Fe和V12Ru为具有大束缚能和大能隙间隔的闭壳电子结构,V12Y团簇具有11μB的大磁矩,而其它掺杂团簇则表现为弱磁性.
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