Metal-ligand bonding and rutile- versus CdI2-type structural preference in platinum dioxide and titanium dioxide |
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| Authors: | C. Soulard S. Jobic D. Dai M.-H. Whangbo |
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| Affiliation: | a Laboratoire de Chimie des Solides, Institut des Matériaux Jean Rouxel, UMR 6502, 2 rue de la Houssinière, B.P. 32229, 44322 Nantes Cedex 03, Franceb Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, USA |
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| Abstract: | First principles electronic structure calculations were carried out to determine the relative stabilities of the rutile- and CdI2-type structures of platinum dioxide (PtO2) and titanium dioxide (TiO2). The orbital interactions between the transition metal d- and oxygen p-orbitals were analyzed to gain insight into why PtO2 has both the rutile- and CdI2-type structures, but TiO2 has only the rutile-type structure. The cause for the large difference in the c/a ratios of the CdI2-type structures of TiO2 and PtO2 was examined. |
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