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11 B的大磁矩, 而其它掺杂团簇则表现为弱磁性.
The density functional theory with the generalized gradient approximation (GGA) is adopted to study the electronic structure and magnetic properties of V13 cluster and doped V12TM clusters (TM: Sc, Ti, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh). We obtain the binding energy, electronic structure and magnetism of the clusters. Further more, we analyses the formation of cluster magnetisms and the relationship between magnetic moments and electronic structures of clusters. The results show that V12Fe and V12Ru clusters are the most stable structure being having the closed-shell system with larger binding energies and larger energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). V12Y cluster has a giant moment 11μB. The ground states of most clusters are shown to be magnetic, but their magnetic moments are not striking.
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