Abstract
For the sake of producing a giant magnetic moment in small manganese clusters, we have performed a density function theory calculation on Mn N Pd (N = 1–5) clusters. The results demonstrate that the doped -Pd atoms do not alter the basic framework, but significantly improve the average binding energy of host Mn clusters. The interaction among Mn atoms for Mn N Pd becomes weaker in comparison with corresponding Mn N clusters which plays an important role in the appearance of giant magnetic moments of the system. Mn4Pd is the most promising in terms of gaining substantial binding energy as well as achieving larger ferromagnetic alignment (20μ B).
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