Magnetic and hyperfine properties of Fe8 molecule

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 [Fe8O2(OH)12(tacn)6]+8 (shortly named Fe8). 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 μB and +2.5e, respectively. The total magnetic moment of 20 μB is obtained which is in accordance with experimental results. The anisotropy of Fe8 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.