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- Title
Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires.
- Authors
Morbec, J. M.; Miwa, R. H.
- 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.
- Subjects
SILICON carbide; NANOWIRES; CARBON; BINDING energy; CLUSTER theory (Nuclear physics); SILICON; CARBON compounds; PASSIVITY (Chemistry)
- Publication
Journal of Nanotechnology, 2011, p1
- ISSN
1687-9503
- Publication type
Article
- DOI
10.1155/2011/203423