Title: Key Role of Frustration in Suppression of Magnetization Blocking in Single-Molecule Magnets
Authors: Vieru, Veaceslav
Ungur, Liviu
Chibotaru, Liviu # ×
Issue Date: Oct-2013
Series Title: Journal of Physical Chemistry Letters vol:4 issue:21 pages:3565-3569
Abstract: ABSTRACT: State-of-the-art ab initio calculations of a series of
endohedral fullerenes DynSc3−nN@C80 (n = 1,2,3) are performed,
and their anisotropic magnetic properties are described from the
first principles. Contrary to general expectation that molecules of
higher nuclearity (n) exhibit better magnetic blocking properties,
we predict Dy3N@C80 to be a relatively weak single-molecule
magnet due to its frustrated ground state. This finding, relevant to
polynuclear magnetic molecules in general, demonstrates the
crucial role played by magnetic frustration in the suppression of
magnetization blocking in single-molecule magnets.
ISSN: 1948-7185
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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