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Oxides of small rhodium clusters: theoretical investigation of experimental reactivities
journal contribution
posted on 2008-10-01, 00:00 authored by D J Harding, R D L Davies, S R Mackenzie, Tiffany WalshTiffany WalshDensity functional theory is used to investigate the structures of cationic rhodium cluster oxides, Rh6 Om+ (m=1,4). On the monoxide and dioxide, the oxygen atoms occupy bridge sites, while on trioxide and tetroxide clusters, high-coordination sites are favored. A range of spin multiplicities are investigated for each cluster, with high spin multiplicities found to be less favored for the oxides compared with the naked metal clusters. The dissociation of nitric oxide on low-energy isomers of Rh6 O4+ is investigated and found to be unfavorable compared to molecular adsorption due to a combination of thermodynamic and kinetic factors. These calculations are consistent with, and help to account for, the experimentally observed reactivity of rhodium and rhodium oxide clusters with nitric oxide [M. S. Ford, Phys. Chem. Chem. Phys. 7, 975 (2005)].
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Journal
Journal of chemical physicsVolume
129Issue
12Pagination
2 - 8Publisher
AIP PublishingLocation
Melville, N.Y.Publisher DOI
ISSN
0021-9606Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2008, American Institute of PhysicsUsage metrics
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