Studies on structures, electronic and magnetic properties of TM-doped InnSbn (n=7–12,14,16) clusters (TM=Mn, Fe, and Co)

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We study the geometric, electronic, and magnetic properties of TM monodoped and bidoped (TM=Mn,Fe,Co) InnSbn (n=7–12,14,16) clusters using the first principles of density functional theory. For monodoping, three doping modes (substitutional, endohedral, and exohedral doping) are considered. The calculations suggest that TM-doped InnSbn (n=7–12,14,16) clusters are magnetic except Co-doped In7Sb7 and Co-doped In14Sb14. The lowest energy configurations of TM2In16Sb16 clusters are ferromagnetic (FM) with the TM atoms at the nearest neighbor position and the coupling between the TM atoms is mainly governed by the FM interaction via TM–TM direct interaction. The hybridization between Mn 3d state and the Sb 5p state is also favorable to the stability of FM state.