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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2012
dc.identifier.issn0079-6786
dc.description.abstractEnA coherent overview of the physical and chemical properties of the family of transitionmetal hydrido complexes is addressed from ab initio through an exhaustive treatment from the solid state at different levels to the molecular state, taking a promising class of compounds for potential applications, the nonahydrido complexes as an illustrative case study. A new chemical vision is presented, pertaining to structure-property relationships such as the different chemical behaviors of the tricapped trigonal prismatic {TH9} (T = Tc, Re) complex anions at the two distinct lattice sites. From energy differences different stability and binding of the Tc versus Re based compounds are underlined whereby the latter is found more tightly bonded. Such solid state results are also supported by calculations at the molecular level with larger infra-red frequencies within the ReH9 complex anion versus TcH9 corresponding to both bending and stretching T-H modes in agreement with experiment. Electronic density of states show both compounds to be insulating with large band gaps and narrow valence bands which are differentiated for the two sites of the transition element (T1 and T2): T1H9 sub-motifs at the corners and T2H9 ones forming a honeycomb arrangement as it is illustrated from the electron localization function (ELF) plots and chemical bonding. ELF maps are also significant of largely ionic 2K+(TH9)2− compound within which covalent-like (TH9)2− show electron localization on hydrogen and free electron behavior within the tricapped trigonal prism.
dc.language.isoen
dc.publisherElsevier
dc.subject.enComplex hydrides
dc.subject.enDFT
dc.subject.enELF
dc.subject.enBader
dc.subject.enChemical bonding
dc.subject.enInfra-red
dc.title.enTransition metal hydrido-complexes: Electronic structure and bonding properties
dc.typeArticle de revue
dc.identifier.doi10.1016/j.progsolidstchem.2012.06.001
dc.subject.halChimie/Matériaux
bordeaux.journalProgress in Solid State Chemistry
bordeaux.page31-40
bordeaux.volume40
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-00720610
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00720610v1
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