Original scientific paper

https://doi.org/10.5562/cca1870

Magneto-structural Correlations in Doubly Hydroxo-bridged Cu(II)-Dimers

Stefan Lebernegg ; Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria

Abstract

The magneto-structural correlations of superexchange-coupled doubly hydroxo-bridged Cu(II)-
dimers have been investigated. To this end, an analytical approach has been applied to [Cu₂(OH)₂F₄]2–
model complexes. This approach supplies an analytical scheme, based on orbital interactions, for calculating
the transfer integral, HAB, which is shown to play the key role in the magnetic coupling constant J for
understanding magneto-structural correlations. The single contributions to the transfer integral are calculated
and described explicitly. Therefore, this approach supplies a detailed insight into the magnetic behavior
and the interaction mechanisms of the hydroxo-bridged Cu-dimers. All analytical results are compared
with experimental and numerical data. (doi: 10.5562/cca1870)

Keywords

molecular magnetism; superexchange; hydroxo-bridged Cu-dimers; density functional theory

Hrčak ID:

75061

URI

https://hrcak.srce.hr/75061

Publication date:

20.12.2011.

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