Ab initio calculations based on density functional theory and generalized gradient approximation reveal many unusual features of stoichiometric (MnO)ₓ (x≤9) clusters that contrast with their bulk behavior. The clusters are ferromagnetic and carry atomiclike magnetic moments ranging from 4μB to 5μB per MnO unit, and the moments are localized at the Mn sites. The (MnO)₈ cluster, in particular, exhibits nearly degenerate ferromagnetic and atypical antiferromagnetic solutions with the ferromagnetic structure carrying a moment of 40μB. The structures of (MnO)ₓ clusters are also unique with cubic and hexagonal forms competing for stability. (MnO)₂ and (MnO)₃ are unusually stable and form the foundation for further growth.
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Nayak et al. (1998) studied this question.
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