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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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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