Magnetic and hyperfine properties of Fe8 molecule

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 8 O 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 Mossbauer spectrum.