Nota de FísicaPublicado
Electronic Structure, Spin Coupling and Hyperfine Properties of Nanoscale Molecular Magnets
Z. Zeng; D. Guenzburger; D.E. Ellis
1998
Dados da publicação
- Autores
- Z. Zeng; D. Guenzburger; D.E. Ellis
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 1998
- Descrição
- First-principles self-consistent spin-polarized electronic structure calculations were per- formed for the nanoscale magnetic molecules <math>Mn_{12}O_{12}(CH3COO)_{16}(H_2O)_{4}\,\!</math> and <math>Fe_{11}O_6(OH)_6(O_2CPh)_{15}\,\!</math>. 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 <math>Mn_{12}O_{12}(CH_3COO)_{16}(H_2O)_4\,\!</math>, values of the Heisenberg exchange parameters J were derived from the calculations; Mössbauer hyperfine parameters were calculated for <math>Fe_{11}O_6(OH)_6(O_2CPh)_{15}\,\!</math> and compared to reported experimental values.
- Ano
- 1998
- Número
- CBPF-NF-056/98
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não