Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling

The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM’(AsMo 7 O 27 ) 2 ] 12- with MM’ = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling c...

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Veröffentlicht in:	Journal of molecular modeling 2012-05, Vol.18 (5), p.2271-2278
Hauptverfasser:	Yin, Bing, Xue, GangLin, Li, JianLi, Bai, Lu, Huang, YuanHe, Wen, ZhenYi, Jiang, ZhenYi
Format:	Artikel
Sprache:	eng
Schlagworte:	Arsenates - chemistry Arsenic - chemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Chromium - chemistry Computer Appl. in Life Sciences Computer Applications in Chemistry Computer Simulation Coordination Complexes - chemistry Crystallization Iron - chemistry Models, Chemical Molecular Medicine Molecular Structure Molybdenum - chemistry Original Paper Quantum Theory Solvents Theoretical and Computational Chemistry Thermodynamics
Online-Zugang:	Volltext
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