Zn17 Superatom Cage Doped with 3d Transition-Metal (TM) Impurities (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu)
作者： Alexandre Lebon , Andrés Aguado , Andrés Vega
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摘要: A systematic theoretical study of the doping Zn17 nanoparticle with 3d transition-metal (TM) impurities is presented. Calculations are conducted within density functional framework as implemented in VASP code at generalized gradient approximation for exchange and correlation effects. The ground state has been recently shown to be a dihedral superatom hollow cage singlet [Angew. Chem., Int. Ed. 2015, 54, 2111]. We show that, among elements, endohedral quasi-undeformed results favorable only Cr Cu, which free atoms display very stable (half-filled fully occupied, respectively) d shell electron configuration. This structural configuration allows maximize spin magnetic moment chromium-doped cage. Co Ni also adopt an configuration, but strong deformation rather compact structure due large hybridization between TM states those Zn host. Doping th...
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