Aminoxyl Radicals on the Silicon (001) Surface
Aminoxyl radicals form a class of persistent radical species of which the TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy) molecule is perhaps the best known. They are known to be dangling bond scavengers and bind readily to the silicon (001) surface. However, the possibility of the aminoxyl group react...
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| Format: | Journal Article |
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American Chemical Society
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/43639 |
| _version_ | 1848756759397662720 |
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| author | Bennett, J. Warschkow, O. Marks, Nigel |
| author_facet | Bennett, J. Warschkow, O. Marks, Nigel |
| author_sort | Bennett, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Aminoxyl radicals form a class of persistent radical species of which the TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy) molecule is perhaps the best known. They are known to be dangling bond scavengers and bind readily to the silicon (001) surface. However, the possibility of the aminoxyl group reacting dissociatively with the surface has been largely ignored. Density functional theory is used to investigate possible reaction pathways for the simplest aminoxyl radical, H2NO, on silicon. We consider same-site, same-dimer, and adjacent-dimer dissociation pathways and find that H2NO dissociates readily in the presence of neighboring free dimers or dangling bonds. Further calculations examine the applicability of these findings to the larger dimethyl aminoxyl and TEMPO molecules. |
| first_indexed | 2025-11-14T09:17:18Z |
| format | Journal Article |
| id | curtin-20.500.11937-43639 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:17:18Z |
| publishDate | 2009 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-436392017-09-13T13:38:56Z Aminoxyl Radicals on the Silicon (001) Surface Bennett, J. Warschkow, O. Marks, Nigel Surface chemical reactions TEMPO molecular electronics Density functional calculations Aminoxyl radicals form a class of persistent radical species of which the TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy) molecule is perhaps the best known. They are known to be dangling bond scavengers and bind readily to the silicon (001) surface. However, the possibility of the aminoxyl group reacting dissociatively with the surface has been largely ignored. Density functional theory is used to investigate possible reaction pathways for the simplest aminoxyl radical, H2NO, on silicon. We consider same-site, same-dimer, and adjacent-dimer dissociation pathways and find that H2NO dissociates readily in the presence of neighboring free dimers or dangling bonds. Further calculations examine the applicability of these findings to the larger dimethyl aminoxyl and TEMPO molecules. 2009 Journal Article http://hdl.handle.net/20.500.11937/43639 10.1021/jp8065772 American Chemical Society restricted |
| spellingShingle | Surface chemical reactions TEMPO molecular electronics Density functional calculations Bennett, J. Warschkow, O. Marks, Nigel Aminoxyl Radicals on the Silicon (001) Surface |
| title | Aminoxyl Radicals on the Silicon (001) Surface |
| title_full | Aminoxyl Radicals on the Silicon (001) Surface |
| title_fullStr | Aminoxyl Radicals on the Silicon (001) Surface |
| title_full_unstemmed | Aminoxyl Radicals on the Silicon (001) Surface |
| title_short | Aminoxyl Radicals on the Silicon (001) Surface |
| title_sort | aminoxyl radicals on the silicon (001) surface |
| topic | Surface chemical reactions TEMPO molecular electronics Density functional calculations |
| url | http://hdl.handle.net/20.500.11937/43639 |