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Spin densities in a ferromagnetic bimetallic chain compound: polarized neutron diffraction and DFT calculations.

hal.structure.identifierLaboratoire Léon Brillouin [LLB - UMR 12]
dc.contributor.authorGILLON, Béatrice
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATHONIÈRE, Corine
hal.structure.identifierDepartament de Quimica Inorganica
dc.contributor.authorRUIZ, Eliseo
hal.structure.identifierDepartament de Quimica Inorganica
dc.contributor.authorALVAREZ, Santiago
hal.structure.identifierLaboratoire Léon Brillouin [LLB - UMR 12]
dc.contributor.authorCOUSSON, Alain
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorRAJENDIRAN, Thekkel M.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorKAHN, Olivier
dc.date.issued2002
dc.identifier.issn0002-7863
dc.description.abstractEnThe spin population distribution in the ferromagnetically coupled hetero-bimetallic chain compound [MnNi(NO(2))(4)(en)(2)] (en = 1,2-ethanediamine) has been investigated by means of polarized neutron diffraction experiments, and the results compared with those from theoretical estimates obtained via calculations based on density functional theory on dinuclear molecular models of the chain. The spin distributions obtained from experiment and from theory are consistent and reflect a larger spin delocalization from the Ni atom due to the more covalent character of the Ni-N bonds compared to the Mn-O ones. Also a nearly isotropic spin distribution is observed for the more ionic d(5) Mn(2+) ion and a clearly anisotropic distribution for the d(8) Ni(2+) ion. The use of dinuclear molecular models for the calculation of the exchange coupling constant between Ni and Mn provide upper and lower limits (+17.6 and -4.2 cm(-)(1)) for the experimentally determined value (+1.3 cm(-)(1)), depending on how the missing part of the chain is simulated, but yield essentially the same spin distribution. The Mn(II)-Ni(II) weak ferromagnetic coupling in the chain is interpreted in a spin delocalization mechanism as resulting from the weakness of the overlap between the magnetic orbitals centered on nickel and those centered on manganese which are only weakly delocalized on the ligands.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enSpin
dc.subject.enBimetallic compounds
dc.subject.enDFT
dc.subject.enNeutron diffraction
dc.title.enSpin densities in a ferromagnetic bimetallic chain compound: polarized neutron diffraction and DFT calculations.
dc.typeArticle de revue
dc.identifier.doi10.1021/ja020188h
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of the American Chemical Society
bordeaux.page14433-14441
bordeaux.volume124
bordeaux.issue48
bordeaux.peerReviewedoui
hal.identifierhal-00817253
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00817253v1
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