Abstract
Density functional self-consistent spin-polarized calculations with the discrete variational method were performed to investigate the electronic structure, magnetic and hyperfine properties of the single molecule magnet [Fe 8O 2(OH) 12(tacn) 6] +8 (shortly named Fe 8). Magnetic moments, total spin, density of states, charge and spin density contour maps are obtained. The average moment and net charge per Fe site are about 4.2 μ B and +2.5e, respectively. The total magnetic moment of 20 μ B is obtained which is in accordance with experimental results. The anisotropy of Fe 8 is investigated from the charge and spin density distribution. The hyperfine magnetic field and isomer shift for different Fe ions are also studied by comparing with the Mössbauer spectrum.
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