Magnetism, Chemical Bonding and Hyperfine Properties in the Nanoscale Antiferromagnet <math>[Fe(OMe)2(O2 CCH2 Cl)]10</math>

Physics NotePublished

Magnetism, Chemical Bonding and Hyperfine Properties in the Nanoscale Antiferromagnet $<math>[Fe(OMe)_2(O_2 CCH_2 Cl)]_{10}</math>$

Z. Zeng; Y. Duan; D. Guenzburger

1996

Authors: Z. Zeng; Y. Duan; D. Guenzburger
Type: Physics Note
Status: Published
Publication date: 1996
Description: The electronic and magnetic properties of the nanometer-size antiferromagnet <math>[Fe(OMe)_2(O_2 CCH_2 Cl)]_{10}\,\!</math> (the "ferric wheel" molecule) are investigated with the first-principles spin-polarized Discrete Variational Method, in the framework of Density Functinal theory. Magnetic moments, densities of states and charge and spin-density maps are obtained. The Mössbauer hyperfine parameters Isomer shift, Quadrupole Splitting and Hyperfine Field are obtained from the calculations and compared to reported experimental values when available.
Year: 1996
Number: CBPF-NF-060/96
Linked to a thesis: No
Linked to a grant: No