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Journal of Nanotechnology
Volume 2011, Article ID 203423, 8 pages
Research Article

Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

1Instituto de Ciências Exatas, Universidade Federal de Alfenas, 37130-000 Alfenas, MG, Brazil
2Instituto de Física, Universidade Federal de Uberlândia, P.O. Box 593, 38400-902 Uberlândia, MG, Brazil

Received 11 March 2011; Accepted 11 May 2011

Academic Editor: Jeffery L. Coffer

Copyright © 2011 J. M. Morbec and R. H. Miwa. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.