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Oxides of small rhodium clusters : theoretical investigation of experimental reactivities
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Harding, D. J., Davies, R. D. L., Mackenzie, Stuart R. and Walsh, Tiffany R. (2008) Oxides of small rhodium clusters : theoretical investigation of experimental reactivities. Journal of Chemical Physics, Vol.129 (No.12). pp. 124304-1. doi:10.1063/1.2981810 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2981810
Abstract
Density functional theory is used to investigate the structures of cationic rhodium cluster oxides, (RhOm+)-O-6 (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 Rh6O4+ 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 et al., Phys. Chem. Chem. Phys. 7, 975 (2005)]. (C) 2008 American Institute of Physics.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Rhodium, Density functionals, Oxides, Microclusters, Reactivity (Chemistry) | ||||
| Journal or Publication Title: | Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics | ||||
| ISSN: | 0021-9606 | ||||
| Official Date: | 28 September 2008 | ||||
| Dates: |
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| Volume: | Vol.129 | ||||
| Number: | No.12 | ||||
| Number of Pages: | 7 | ||||
| Page Range: | pp. 124304-1 | ||||
| DOI: | 10.1063/1.2981810 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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