Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes
We explore early stage oxygen addition to C 60 buckminsterfullerene, and compare its oxygenation behavior to that of both pristine and defective metallic carbon nanotubes, using ab initio theoretical modeling. For fullerene oxygen addition up to C 60O 4, in general oxygenation preferentially occurs...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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American Scientific Publishers
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/21178 |
| _version_ | 1848750517659893760 |
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| author | Van Lier, G. Ewels, C. Cases-Amat, M. Suarez-Martinez, Irene Geerlings, P. |
| author_facet | Van Lier, G. Ewels, C. Cases-Amat, M. Suarez-Martinez, Irene Geerlings, P. |
| author_sort | Van Lier, G. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We explore early stage oxygen addition to C 60 buckminsterfullerene, and compare its oxygenation behavior to that of both pristine and defective metallic carbon nanotubes, using ab initio theoretical modeling. For fullerene oxygen addition up to C 60O 4, in general oxygenation preferentially occurs at the pentagon-hexagon bonds ([5,6] type addition), leading to open annulene structures, as opposed to the closed [6, 6] epoxide isomers. For carbon nanotubes the preference for annulene structures is significantly more pronounced as all epoxide addition is endothermic. Higher reaction enthalpies are found for oxidation in the proximity of defects as compared to the pristine sidewalls. In most cases higher reaction enthalpies are found for fullerene oxygenation as compared to carbon nanotubes. Copyright © 2009 American Scientific Publishers. |
| first_indexed | 2025-11-14T07:38:06Z |
| format | Journal Article |
| id | curtin-20.500.11937-21178 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:38:06Z |
| publishDate | 2009 |
| publisher | American Scientific Publishers |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-211782017-09-13T13:53:05Z Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes Van Lier, G. Ewels, C. Cases-Amat, M. Suarez-Martinez, Irene Geerlings, P. We explore early stage oxygen addition to C 60 buckminsterfullerene, and compare its oxygenation behavior to that of both pristine and defective metallic carbon nanotubes, using ab initio theoretical modeling. For fullerene oxygen addition up to C 60O 4, in general oxygenation preferentially occurs at the pentagon-hexagon bonds ([5,6] type addition), leading to open annulene structures, as opposed to the closed [6, 6] epoxide isomers. For carbon nanotubes the preference for annulene structures is significantly more pronounced as all epoxide addition is endothermic. Higher reaction enthalpies are found for oxidation in the proximity of defects as compared to the pristine sidewalls. In most cases higher reaction enthalpies are found for fullerene oxygenation as compared to carbon nanotubes. Copyright © 2009 American Scientific Publishers. 2009 Journal Article http://hdl.handle.net/20.500.11937/21178 10.1166/jnn.2009.1577 American Scientific Publishers restricted |
| spellingShingle | Van Lier, G. Ewels, C. Cases-Amat, M. Suarez-Martinez, Irene Geerlings, P. Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title | Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title_full | Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title_fullStr | Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title_full_unstemmed | Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title_short | Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| title_sort | comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes |
| url | http://hdl.handle.net/20.500.11937/21178 |