Spin Maximization: Switching of the Usual S = 11 State of Mn super(II) sub(4)Mn super(III) sub(3) Disklike Complexes to the Maximum S = 16

The S = 11 ground states of the Mn sub(7) family of mixed-valence complexes with a metal-centered hexagonal topology have been found by density functional theory calculations to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the al...

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Veröffentlicht in:	Inorganic chemistry 2008-08, Vol.47 (15), p.6593-6595
Hauptverfasser:	Stamatatos, Theocharis C, Poole, Katye M, Foguet-Albiol, Dolos, Abboud, Khalil A, O'Brien, Ted A, Christou, George
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Frustration Ground state Mathematical analysis Maximization Perturbation methods Switching Topology
Online-Zugang:	Volltext
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