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Title: Defect-mediated carbon incorporation in the si(0 0 1) surface: role of stress and carbon-defect interactions
Authors: Sonnet, Ph 
Stauffer, Louise 
Selloni, Annabella 
Kelires, Pantelis C. 
Keywords: Carbon;Computer simulation;Defects;Surface chemistry
Issue Date: 2003
Publisher: Elsevier
Source: Surface Science,2003, Volume 544, Issue 2-3, Pages 277-284
Abstract: We present a comparative theoretical study of carbon incorporation on the Si(001) surface with and without Si defects, such as parallel and perpendicular ad-dimers or dimer vacancies. The influence of different parameters such as surface reconstruction, local stress before and after carbon adsorption and carbon-defect interaction are investigated. We find that ad-dimers or dimer vacancies make carbon incorporation easier, which can be explained by taking the above parameters into account in a systematic and combined way. The energetic barrier found for the defect-free surface at the crossing of the second layer is substantially lowered or vanishes. The site located just below the defect (in the third or fourth layers in the ad-dimer and dimer vacancy cases, respectively) is favored, and the site located in the middle between two defects plays a particular role.
ISSN: 0039-6028
Rights: © 2003 Elsevier B.V. All rights reserved.
Type: Article
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