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Communications : the structure of Rh[sub 8][sup +] in the gas phase
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Harding, Dan J., Walsh, Tiffany R., Hamilton, Suzanne M., Hopkins, W. S., Mackenzie, Stuart R., Gruene, P., Haertelt, M., Meijer, Gerard and Fielicke, A.. (2010) Communications : the structure of Rh[sub 8][sup +] in the gas phase. The Journal of Chemical Physics, Vol.132 (No.1). 011101-1. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.3285266
Abstract
The geometric structure of the Rh8+ cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. The energetic ordering of the different structural motifs is found to depend sensitively on the choice of pure or hybrid exchange functionals. Comparison of experimental and calculated spectra suggests the cluster to have a close-packed, bicapped octahedral structure, in contrast to recent predictions of a cubic structure for the neutral cluster. Our findings demonstrate the importance of including some exact exchange contributions in the DFT calculations, via hybrid functionals, when applied to rhodium clusters, and cast doubt on the application of pure functionals for late transition metal clusters in general.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
| Divisions: | Faculty of Science > Chemistry |
| Library of Congress Subject Headings (LCSH): | Microclusters, Rhodium, Infrared spectroscopy |
| Journal or Publication Title: | The Journal of Chemical Physics |
| Publisher: | American Institute of Physics |
| ISSN: | 0021-9606 |
| Date: | 2010 |
| Volume: | Vol.132 |
| Number: | No.1 |
| Number of Pages: | 4 |
| Page Range: | 011101-1 |
| Identification Number: | 10.1063/1.3285266 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Funder: | Deutsche Forschungsgemeinschaft (DFG), University of Warwick, Alexander von Humboldt-Stiftung, Engineering and Physical Sciences Research Council (EPSRC), Ramsay Memorial Fellowship Trust |
| URI: | http://wrap.warwick.ac.uk/id/eprint/36966 |
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