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dc.contributor.authorVan Lier, G.
dc.contributor.authorEwels, C.
dc.contributor.authorCases-Amat, M.
dc.contributor.authorSuarez-Martinez, Irene
dc.contributor.authorGeerlings, P.
dc.date.accessioned2017-01-30T12:23:41Z
dc.date.available2017-01-30T12:23:41Z
dc.date.created2016-09-12T08:37:02Z
dc.date.issued2009
dc.identifier.citationVan Lier, G. and Ewels, C. and Cases-Amat, M. and Suarez-Martinez, I. and Geerlings, P. 2009. Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes. Journal of Nanoscience and Nanotechnology. 9 (10): pp. 6113-6119.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/21178
dc.identifier.doi10.1166/jnn.2009.1577
dc.description.abstract

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.

dc.publisherAmerican Scientific Publishers
dc.titleComparison between early stage oxygenation behavior of fullerenes and carbon nanotubes
dc.typeJournal Article
dcterms.source.volume9
dcterms.source.number10
dcterms.source.startPage6113
dcterms.source.endPage6119
dcterms.source.issn1533-4880
dcterms.source.titleJournal of Nanoscience and Nanotechnology
curtin.departmentDepartment of Physics and Astronomy
curtin.accessStatusFulltext not available


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