Abstract
The electronic structure and the magnetism of a Mn12O12 molecule at ground state have been studied by density functional theory with a local spin density approximation. We have found that the magnetic moments of Mn ions in the tetrahedron and those of Mn ions in the crown of the Mn12O12 molecule align antiferromagnetically. The average moment per Mn ion is about 3.07μB in the tetrahedron and 4.07μB in the crown. The total spin amounts to 20.0μB which is in agreement with recent experimental results. The significant difference of magnetic moments between Mn ions at two sites is attributed to the different exchange splitting of 3d orbitals. However, the charge difference between the two kinds of Mn ions is as small as 0.22 electrons. The charge density and the spin density exhibit strong directional dependence, which indicates the strong anisotropy in this molecule.
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