Density functional theory calculations of vibrational spectra of rhodium oxide clusters
Predicted infrared vibrational spectra of low-energy isomers of rhodium cluster oxides, Rh 6 O m+ (m = 1 s(-) 4), are presented, based on structures calculated using density functional theory. The oxygen stretching frequencies are found to be character...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2009
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| _version_ | 1797068416062849024 |
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| author | Harding, D Mackenzie, S Walsh, T |
| author_facet | Harding, D Mackenzie, S Walsh, T |
| author_sort | Harding, D |
| collection | OXFORD |
| description | Predicted infrared vibrational spectra of low-energy isomers of rhodium cluster oxides, Rh 6 O m+ (m = 1 s(-) 4), are presented, based on structures calculated using density functional theory. The oxygen stretching frequencies are found to be characteristic of the oxygen binding mode. These simulated spectra provide a guide to future experimental measurements of the infrared multi-photon dissociation spectra, enabling assignment of the binding sites of oxygen atoms on the cluster. In favourable cases these calculations suggest that a determination of the underlying metal framework structure is possible. © 2008 Elsevier B.V. All rights reserved. |
| first_indexed | 2024-03-06T22:10:28Z |
| format | Journal article |
| id | oxford-uuid:519ed24a-2fc1-40a3-a8f8-689ba4f4e217 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:10:28Z |
| publishDate | 2009 |
| record_format | dspace |
| spelling | oxford-uuid:519ed24a-2fc1-40a3-a8f8-689ba4f4e2172022-03-26T16:20:43ZDensity functional theory calculations of vibrational spectra of rhodium oxide clustersJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:519ed24a-2fc1-40a3-a8f8-689ba4f4e217EnglishSymplectic Elements at Oxford2009Harding, DMackenzie, SWalsh, TPredicted infrared vibrational spectra of low-energy isomers of rhodium cluster oxides, Rh 6 O m+ (m = 1 s(-) 4), are presented, based on structures calculated using density functional theory. The oxygen stretching frequencies are found to be characteristic of the oxygen binding mode. These simulated spectra provide a guide to future experimental measurements of the infrared multi-photon dissociation spectra, enabling assignment of the binding sites of oxygen atoms on the cluster. In favourable cases these calculations suggest that a determination of the underlying metal framework structure is possible. © 2008 Elsevier B.V. All rights reserved. |
| spellingShingle | Harding, D Mackenzie, S Walsh, T Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title | Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title_full | Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title_fullStr | Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title_full_unstemmed | Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title_short | Density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| title_sort | density functional theory calculations of vibrational spectra of rhodium oxide clusters |
| work_keys_str_mv | AT hardingd densityfunctionaltheorycalculationsofvibrationalspectraofrhodiumoxideclusters AT mackenzies densityfunctionaltheorycalculationsofvibrationalspectraofrhodiumoxideclusters AT walsht densityfunctionaltheorycalculationsofvibrationalspectraofrhodiumoxideclusters |