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Issue 46, 2015
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Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2

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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.

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

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Publication details

The article was received on 25 Jul 2015, accepted on 07 Oct 2015 and first published on 29 Oct 2015


Article type: Paper
DOI: 10.1039/C5DT02858B
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2015,44, 19886-19900
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    Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2

    F. Gendron, B. Pritchard, H. Bolvin and J. Autschbach, Dalton Trans., 2015, 44, 19886
    DOI: 10.1039/C5DT02858B

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