Reaction pathways for pyridine adsorption on silicon (0 0 1)
Density functional theory is used to describe the reactions of chemisorption of pyridine on the silicon (0 0 1) surface. Adsorption energies of six relevant structures, and the activation energies between them are reported. We consider in detail the dative to tight-bridge transition for which confli...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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Institute of Physics Publishing
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/15476 |
| _version_ | 1848748903402307584 |
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| author | Bennett, J. Marks, Nigel Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Warschkow, O. |
| author_facet | Bennett, J. Marks, Nigel Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Warschkow, O. |
| author_sort | Bennett, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Density functional theory is used to describe the reactions of chemisorption of pyridine on the silicon (0 0 1) surface. Adsorption energies of six relevant structures, and the activation energies between them are reported. We consider in detail the dative to tight-bridge transition for which conflicting results have been reported in the literature, and provide a description of the formation of inter-row chains observed in high-coverage experiments. We demonstrate that the choice of DFT functional has a considerable effect on the relative energetics and of the four DFT functionals considered, we find that the range-separated hybrid ωB97X-D functional with empirical dispersion provides the most consistent description of the experiment data. |
| first_indexed | 2025-11-14T07:12:26Z |
| format | Journal Article |
| id | curtin-20.500.11937-15476 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:12:26Z |
| publishDate | 2015 |
| publisher | Institute of Physics Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-154762017-09-13T13:41:03Z Reaction pathways for pyridine adsorption on silicon (0 0 1) Bennett, J. Marks, Nigel Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Warschkow, O. Density functional theory is used to describe the reactions of chemisorption of pyridine on the silicon (0 0 1) surface. Adsorption energies of six relevant structures, and the activation energies between them are reported. We consider in detail the dative to tight-bridge transition for which conflicting results have been reported in the literature, and provide a description of the formation of inter-row chains observed in high-coverage experiments. We demonstrate that the choice of DFT functional has a considerable effect on the relative energetics and of the four DFT functionals considered, we find that the range-separated hybrid ωB97X-D functional with empirical dispersion provides the most consistent description of the experiment data. 2015 Journal Article http://hdl.handle.net/20.500.11937/15476 10.1088/0953-8984/27/5/054001 Institute of Physics Publishing restricted |
| spellingShingle | Bennett, J. Marks, Nigel Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Warschkow, O. Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title | Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title_full | Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title_fullStr | Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title_full_unstemmed | Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title_short | Reaction pathways for pyridine adsorption on silicon (0 0 1) |
| title_sort | reaction pathways for pyridine adsorption on silicon (0 0 1) |
| url | http://hdl.handle.net/20.500.11937/15476 |