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  Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets

Atanasov, M., Delley, B., Neese, F., Tregenna-Piggott, P. L., & Sigrist, M. (2011). Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets. Inorganic Chemistry, 50(6), 2112-2124. doi:10.1021/ic1023482.

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 Creators:
Atanasov, M.1, 2, 3, Author              
Delley, B.1, Author
Neese, F.3, Author              
Tregenna-Piggott, P. L.1, Author
Sigrist, M.4, 5, Author
Affiliations:
1Paul Scherrer Institute and ETH Zürich, CH-5232 Villigen PSI, Switzerland, ou_persistent22              
2Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria, ou_persistent22              
3Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
4Institute Laue Langevin, Avenue des Martyrs, BP 156, F-38042 Grenoble Cedex 9, France, ou_persistent22              
5Institute of Chemistry, Universitetsparken 5, DK-2100 Copenhagen, Denmark, ou_persistent22              

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 Abstract: Density functional theory (DFT) and the valence bond configuration interaction (VBCI) model have been applied to the oximato-based MnIII3O single-molecule magnets (SMMs), allowing one to correlate the MnIII−MnIII exchange coupling energy (J) with the bridging geometry in terms of two structural angles: the Mn−O−N−Mn torsion angle (γ) and the Mn3 out-of-plane shift of O (angle δθ). Using DFT, a two-dimensional (γ, δθ) energy surface of J is derived and shown to yield essentially good agreement with the reported J values deduced from magnetic susceptibility data on trigonal oximato-bridged Mn3 SMMs. VBCI is used to understand and analyze the DFT results. It is shown that the exchange coupling in these systems is governed by a spin-polarization mechanism inducing a pronounced and dominating ferromagnetic exchange via the oximato bridge as opposed to kinetic exchange, which favors a weaker and antiferromagnetic exchange via the bridging oxide. In the light of these results, a discussion of the exchange coupling in the Mn6 family of the SMM with a record demagnetization barrier is given.

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Language(s): eng - English
 Dates: 2010-06-012011-02-182011-03-21
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic1023482
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 50 (6) Sequence Number: - Start / End Page: 2112 - 2124 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669