Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study
We have used photo-ionisation efficiency spectroscopy to determine the ionisation potentials (IPs) of the niobium-carbide clusters, Nb5Cy (y = 0-6). Of these clusters Nb5C2 and Nb5C3 exhibit the lowest IPs. Complementary density functional theory calculations have been performed to locate the lowest...
| Main Authors: | , , , |
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| Format: | Journal Article |
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Royal Society of Chemistry
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/46225 |
| _version_ | 1848757500173615104 |
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| author | Dryza, V. Gascooke, J. Buntine, Mark Metha, G. |
| author_facet | Dryza, V. Gascooke, J. Buntine, Mark Metha, G. |
| author_sort | Dryza, V. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have used photo-ionisation efficiency spectroscopy to determine the ionisation potentials (IPs) of the niobium-carbide clusters, Nb5Cy (y = 0-6). Of these clusters Nb5C2 and Nb5C3 exhibit the lowest IPs. Complementary density functional theory calculations have been performed to locate the lowest energy isomers for each cluster. By comparing the experimental IPs with those calculated for candidate isomers, the structures of the Nb5Cy clusters observed in the experiment are inferred. For all these structures, the underlying Nb-5 cluster has either a "prolate'' or "oblate'' trigonal bipyramid geometry. Both Nb5C5 and Nb5C6 are shown to contain carbon-carbon bonding in the form of one and two molecular C-2 units, respectively. |
| first_indexed | 2025-11-14T09:29:05Z |
| format | Journal Article |
| id | curtin-20.500.11937-46225 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:29:05Z |
| publishDate | 2009 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-462252017-02-28T01:46:25Z Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study Dryza, V. Gascooke, J. Buntine, Mark Metha, G. INFRARED-SPECTROSCOPY GROWTH PATHWAYS NANOPARTICLES MAGIC NUMBERS NIOBIUM CLUSTERS ELECTRONIC STATES ANION PHOTOELECTRON-SPECTROSCOPY TITANIUM CARBIDE CLUSTERS IONIZATION-POTENTIALS METAL MET-CARS We have used photo-ionisation efficiency spectroscopy to determine the ionisation potentials (IPs) of the niobium-carbide clusters, Nb5Cy (y = 0-6). Of these clusters Nb5C2 and Nb5C3 exhibit the lowest IPs. Complementary density functional theory calculations have been performed to locate the lowest energy isomers for each cluster. By comparing the experimental IPs with those calculated for candidate isomers, the structures of the Nb5Cy clusters observed in the experiment are inferred. For all these structures, the underlying Nb-5 cluster has either a "prolate'' or "oblate'' trigonal bipyramid geometry. Both Nb5C5 and Nb5C6 are shown to contain carbon-carbon bonding in the form of one and two molecular C-2 units, respectively. 2009 Journal Article http://hdl.handle.net/20.500.11937/46225 Royal Society of Chemistry restricted |
| spellingShingle | INFRARED-SPECTROSCOPY GROWTH PATHWAYS NANOPARTICLES MAGIC NUMBERS NIOBIUM CLUSTERS ELECTRONIC STATES ANION PHOTOELECTRON-SPECTROSCOPY TITANIUM CARBIDE CLUSTERS IONIZATION-POTENTIALS METAL MET-CARS Dryza, V. Gascooke, J. Buntine, Mark Metha, G. Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title | Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title_full | Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title_fullStr | Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title_full_unstemmed | Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title_short | Onset of carbon-carbon bonding in the Nb5Cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| title_sort | onset of carbon-carbon bonding in the nb5cy (y=0-6) clusters: a threshold photo-ionisation and density functional theory study |
| topic | INFRARED-SPECTROSCOPY GROWTH PATHWAYS NANOPARTICLES MAGIC NUMBERS NIOBIUM CLUSTERS ELECTRONIC STATES ANION PHOTOELECTRON-SPECTROSCOPY TITANIUM CARBIDE CLUSTERS IONIZATION-POTENTIALS METAL MET-CARS |
| url | http://hdl.handle.net/20.500.11937/46225 |