Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-).
The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu.
Frédéric
F
Gendron
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu.
Benjamin
B
Pritchard
Laboratoire de Physique et de Chimie Quantiques, Université Toulouse 3, 31062 Toulouse, France. bolvin@irsamc.ups-tlse.fr.
Hélène
H
Bolvin
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu.
Jochen
J
Autschbach