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  First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

Atanasov, M., Aravena, D., Suturina, E., Bill, E., Maganas, D., & Neese, F. (2015). First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets. Coordination Chemistry Reviews, 289-290, 177-214. doi:10.1016/j.ccr.2014.10.015.

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Genre: Journal Article

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 Creators:
Atanasov, Mihail1, 2, Author           
Aravena, Daniel1, Author           
Suturina, Elizaveta1, 3, Author           
Bill, Eckhard1, Author           
Maganas, Dimitrios1, Author           
Neese, Frank1, Author           
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
2Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad. Georgi Bontchev Street 11, 1113 Sofia, Bulgaria, ou_persistent22              
3Novosibirsk State University, Pirogova Str. 2, 630090 Novosibirsk, Russia, ou_persistent22              

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Free keywords: Single molecule magnets; Transition metals; Ab initio calculations; Ab initio ligand field; Magnetic relaxation; Magneto-structural correlations
 Abstract: In this review, a self-contained (although brief) introduction to electronic structure calculations for single molecule magnet (SMM) properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes. The adequacy of density functional and wavefunction based theories for the prediction and interpretation of magnetic properties is addressed. Furthermore, the connection between calculations and experimental properties is discussed in some detail, in particular with respect to the derivation of spin-Hamiltonian parameters. In addition, we present an outline of the most important features of the most commonly employed quasi-classical spin relaxation model. The presented case studies include Fe, Co and Ni complexes with orbitally degenerate and non-degenerate ground states. The focus is on establishing magneto-structural correlations on both, a qualitative and quantitative level.

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Language(s): eng - English
 Dates: 2014-07-102014-11-132015-04-15
 Publication Status: Published in print
 Pages: 28
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.ccr.2014.10.015
 Degree: -

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Title: Coordination Chemistry Reviews
  Other : Coord. Chem. Rev.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 289-290 Sequence Number: - Start / End Page: 177 - 214 Identifier: ISSN: 0010-8545
CoNE: https://pure.mpg.de/cone/journals/resource/954925393339