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Spin maximization: switching of the usual S=11 state of [Mn.sup.II.sub.4][Mn.sup.III.sub.3] disklike complexes to the maximum S = 16
- Source :
- Inorganic Chemistry. August 4, 2008, Vol. 47 Issue 15, 6593-6595
- Publication Year :
- 2008
-
Abstract
- The density functional theory calculations were used to explore the S=11 ground states of the [Mn.sup.7] family of mixed-valence complexes with a metal-centered hexagonal topology. The topology was observed to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the alignment of the central spin which lead to formation of complex with maximum S = 16 ground state.
- Subjects :
- Density functionals -- Analysis
Valence -- Analysis
Chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 47
- Issue :
- 15
- Database :
- Gale General OneFile
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.184616759