Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective

Ab initio and DFT calculations reveal a very strong ferromagnetic exchange of the order of 200 cm(-1) in an endohedral radical hetero-metallo-fullerene molecule Gd2@C79N. Calculations performed on the anisotropic Dy2@C79N molecule reveal that very strong Dy-radical exchange not only quenches the QTM...

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Bibliographic Details
Published in:	Chemical communications (Cambridge, England) Vol. 51; no. 100; p. 17732
Main Authors:	Singh, Mukesh Kumar, Yadav, Neeraj, Rajaraman, Gopalan
Format:	Journal Article
Language:	English
Published:	England 28.12.2015
ISSN:	1364-548X, 1364-548X
Online Access:	Get more information
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Summary:	Ab initio and DFT calculations reveal a very strong ferromagnetic exchange of the order of 200 cm(-1) in an endohedral radical hetero-metallo-fullerene molecule Gd2@C79N. Calculations performed on the anisotropic Dy2@C79N molecule reveal that very strong Dy-radical exchange not only quenches the QTM effects but also immensely enhances the barrier height for magnetization reversal.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1364-548X 1364-548X
DOI:	10.1039/c5cc06642e