Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study
We have used photoionization efficiency spectroscopy to determine the ionization potentials (IP) of the tantalum-carbide clusters, Ta3Cn (n = 1-3) and Ta4Cn (n = 1-4). The ionization potentials follow an overall reduction as the number of carbon atoms increases; however, the trend is not steady as e...
| Main Authors: | , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2005
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/34048 |
| _version_ | 1848754115305275392 |
|---|---|
| author | Dryza, V. Addicoat, M. Gascooke, J. Buntine, Mark Metha, G. |
| author_facet | Dryza, V. Addicoat, M. Gascooke, J. Buntine, Mark Metha, G. |
| author_sort | Dryza, V. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have used photoionization efficiency spectroscopy to determine the ionization potentials (IP) of the tantalum-carbide clusters, Ta3Cn (n = 1-3) and Ta4Cn (n = 1-4). The ionization potentials follow an overall reduction as the number of carbon atoms increases; however, the trend is not steady as expected from a simple electrostatic argument. Instead, an oscillatory behavior is observed such that clusters with an odd number of carbon atoms have higher IPs and clusters with an even number of carbon atoms have lower IN, with the Ta4C4 cluster exhibiting the lowest IP. Excellent agreement is found with relative IPs calculated using density functional theory for the lowest energy structures, which are consistent with the development of a 2 x 2 x 2 face-centered nanocrystal. This work shows that IPs may be used as a reliable validation for the geometries of metal-carbide clusters calculated by theory. The variation in IP can also be interpreted qualitatively with application of a simple model based upon isolobal frontier orbitals. |
| first_indexed | 2025-11-14T08:35:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-34048 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:35:17Z |
| publishDate | 2005 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-340482017-09-13T15:07:15Z Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study Dryza, V. Addicoat, M. Gascooke, J. Buntine, Mark Metha, G. TRANSITION-METAL CLUSTERS ATOMS SPECTROSCOPY CARBON CLUSTERS SPECTRA PHOTOIONIZATION NIOBIUM NANOCRYSTALS CARBOHEDRENES We have used photoionization efficiency spectroscopy to determine the ionization potentials (IP) of the tantalum-carbide clusters, Ta3Cn (n = 1-3) and Ta4Cn (n = 1-4). The ionization potentials follow an overall reduction as the number of carbon atoms increases; however, the trend is not steady as expected from a simple electrostatic argument. Instead, an oscillatory behavior is observed such that clusters with an odd number of carbon atoms have higher IPs and clusters with an even number of carbon atoms have lower IN, with the Ta4C4 cluster exhibiting the lowest IP. Excellent agreement is found with relative IPs calculated using density functional theory for the lowest energy structures, which are consistent with the development of a 2 x 2 x 2 face-centered nanocrystal. This work shows that IPs may be used as a reliable validation for the geometries of metal-carbide clusters calculated by theory. The variation in IP can also be interpreted qualitatively with application of a simple model based upon isolobal frontier orbitals. 2005 Journal Article http://hdl.handle.net/20.500.11937/34048 10.1021/jp054410r American Chemical Society restricted |
| spellingShingle | TRANSITION-METAL CLUSTERS ATOMS SPECTROSCOPY CARBON CLUSTERS SPECTRA PHOTOIONIZATION NIOBIUM NANOCRYSTALS CARBOHEDRENES Dryza, V. Addicoat, M. Gascooke, J. Buntine, Mark Metha, G. Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title | Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title_full | Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title_fullStr | Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title_full_unstemmed | Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title_short | Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study |
| title_sort | ionization potentials of tantalum-carbide clusters: an experimental and density functional theory study |
| topic | TRANSITION-METAL CLUSTERS ATOMS SPECTROSCOPY CARBON CLUSTERS SPECTRA PHOTOIONIZATION NIOBIUM NANOCRYSTALS CARBOHEDRENES |
| url | http://hdl.handle.net/20.500.11937/34048 |