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Communications: the structure of Rh8+ in the gas phase
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Harding, D. J., Walsh, T. R., Hamilton, S. M., Hopkins, W. S., Mackenzie, S. R., Gruene, P., Haertelt, M., Meijer, G. and Fielicke, A. (2010) Communications: the structure of Rh8+ in the gas phase. Journal of Chemical Physics, Vol.132 (No.1). Article: 011101. doi:10.1063/1.3285266 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.3285266
Abstract
The geometric structure of the Rh-8(+) 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 > QC Physics | ||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Journal or Publication Title: | Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics | ||||
| ISSN: | 0021-9606 | ||||
| Official Date: | 7 January 2010 | ||||
| Dates: |
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| Volume: | Vol.132 | ||||
| Number: | No.1 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | Article: 011101 | ||||
| DOI: | 10.1063/1.3285266 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Deutsche Forschungsgemeinschaft (DFG), University of Warwick. Institute of Advanced Study, Engineering and Physical Sciences Research Council (EPSRC), Ramsay Memorial Fellowship Trust |
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