Abstract
ABSTRACTThe average magnetic moment per atom of Mn13 cluster is expected to be enhanced by doping or coating with a shell. Several ternary core–shell icosahedral clusters TM@Mn12@Au20 were constructed by combining substituting the central Mn with VIII elements (Fe, Co, Ni, Ru, Rh, Pd and Pt) and coating with a icosahedral Au20 shell, and systematically studied by using the first-principles density functional method. Compared to Mn13, Fe@Mn12@Au20 cluster shows a giant enhancement on total magnetic moment (52 µB) which can be greatly attributed to the ferromagnetic coupling between spin moments of atoms. Coating with Au20 shell enlarged the average distances of TM-Mn and Mn-Mn and is a useful way to change the magnetic coupling style. By analysis of density of states and electron localisation functional, we can conclude that the weak hybridisation between Fe and Mn in Fe@Mn12@Au20 is propitious to maintain their original direction of spin moments of atoms and then form ferromagnetic coupling.
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