Abstract
First-principles self-consistent spin-polarized electronic structure calculations were performed for the nanoscale magnetic molecules Mn12O12(CH3COO)16(H2O)4 and Fe11O6(OH)6(O2CPh)15 . The numerical Discrete Variational method was employed, within Density Functional theory. Charges and magnetic moments were obtained for the atoms, as well as Density of States diagrams, and charge and spin density maps. For Mn12O12(CH3COO)16(H2O)4 , values of the Heisenberg exchange parameters J were derived from the calculations; Mossbauer hyperfine parameters were calculated for Fe11O6(OH)6(O2CPh)15 and compared to reported experimental values. Key-words: Nanoscale; Molecular magnets.
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