Chemical bonding and magnetic properties of the high-spin molecule [Mn12O12(HCOO)16(H2O)4] Original Research Article

Density functional self-consistent spin-polarized calculations with the Discrete Variational Method were performed to obtain the electronic structural and magnetic properties of the cluster [Mn12O12(HCOO)16(H2O)4] approaching the true high-spin molecule [Mn12O12(CH3COO)16(H2O)4]. Magnetic moments, total spin, densities of states, and charge- and spin-density maps are obtained. The bond order and magnetic hyperfine field on the Mn nucli in this molecule are obtained from our calculations and compared to reported experimental values of similar compounds when available.