Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-)

Frédéric Gendron; Benjamin Pritchard; Hélène Bolvin; Jochen Autschbach

doi:10.1039/c5dt02858b

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-)

Dalton Trans. 2015 Dec 14;44(46):19886-900. doi: 10.1039/c5dt02858b.

Authors

Frédéric Gendron¹, Benjamin Pritchard¹, Hélène Bolvin², Jochen Autschbach¹

Affiliations

¹ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu.
² Laboratoire de Physique et de Chimie Quantiques, Université Toulouse 3, 31062 Toulouse, France. bolvin@irsamc.ups-tlse.fr.

PMID: 26510902
DOI: 10.1039/c5dt02858b

Abstract

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.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.