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Morbec, JM and Miwa, RH (2011) Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires. Journal of Nanotechnology, 2011. 1 - 8. ISSN 1687-9503
2011-Morbec-Miwa-JNano2011.203423.pdf - Published Version
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Abstract
Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.
Item Type: | Article |
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Additional Information: | This is the final published version of the article (version of record). It first appeared online via Hindawi Limited at http://dx.doi.org/10.1155/2011/203423 - please refer to any applicable terms of use of the publisher. |
Subjects: | Q Science > QC Physics |
Divisions: | Faculty of Natural Sciences > School of Chemical and Physical Sciences |
Depositing User: | Symplectic |
Date Deposited: | 25 Oct 2019 08:24 |
Last Modified: | 25 Oct 2019 11:08 |
URI: | https://eprints.keele.ac.uk/id/eprint/7082 |