DEMAZEAU, Gérard; MATAR, Samir F.; PÖTTGEN, Rainer

doi:10.1515/znb-2007-0712

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DEMAZEAU, Gérard
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

PÖTTGEN, Rainer
Institut für Anorganische Chemie

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Zeitschrift fur Naturforschung C. 2007, vol. 62, n° 7, p. 949–954

Verlag der Zeitschrift Fuer Naturforschung

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Synthesis routes to rutile-type oxides with 4dand 5dtransition elements are summarized. Trends inelectronic structure have been established through an analysis in the framework of density functionaltheory presenting the band structure, the density of states and the properties of chemical bonding.The metal-oxygen bond is found to play the major role in bonding of the system in the valenceband. Throughout the series 4d →5d (RuO2,RhO2,PdO2and PtO2) the crystal field analysis of theband structure shows a lowering of eg towards t2g manifolds and a broadening of the overall densityof states. In the vicinity of the Fermi level the role of the antibonding metal-oxygen character isinvestigated in the context of instability towards possible magnetic polarization, especially for RuO2< Leer menos

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Oxides

RuO2

RhO2

PdO2

PtO2

Rutile-type

DFT

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Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)

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