Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3} 8(μ-CN)30{WV(CN)3}6] · 15CH3OH by polarised neutron diffraction and density functional theory calculations

Inorganica Chimica Acta

Volumn 361, Issue 12-13, 2008, Pages 3609-3615

  Gillon, Béatrice ^a   Larionova, Joulia ^b   Ruiz, Eliseo ^c   Nau, Quitterie ^a   Goujon, Antoine ^a   Bonadio, Federica ^d   Decurtins, Silvio ^d  

^a CEA SACLAY   (France)

^b UNIVERSITÉ DE MONTPELLIER   (France)

^c UNIVERSITY OF BARCELONA   (Spain)

^d UNIVERSITY OF BERN   (Switzerland)

Author keywords

Density functional calculations; Exchange coupling; Ferromagnetic coupling; High spin molecules; Spin density

Indexed keywords

CRYSTALLOGRAPHY; EXCHANGE COUPLING; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GROUND STATE; NEUTRON DIFFRACTION; SINGLE CRYSTALS;

EXCHANGE COUPLING CONSTANTS; EXCHANGE MECHANISM; FERROMAGNETIC COUPLING; HIGH-SPIN MOLECULES; MOLECULAR CLUSTERS; POLARISED NEUTRONS; SPIN DENSITIES; THEORETICAL CALCULATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 49049105659     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2008.03.078     Document Type: Article

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