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 (O2 CPh)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; Mössbauer hyperfine parameters were calculated for Fe11O6(OH)6 (O2CPh)15 and compared to reported experimental values.
|Original language||English (US)|
|Number of pages||11|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1999|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics