Journal
SURFACE SCIENCE
Volume 603, Issue 9, Pages 1229-1235Publisher
ELSEVIER
DOI: 10.1016/j.susc.2009.03.008
Keywords
Density functional theory; Chemisorption; Surface electronic phenomena; Carbon; Silicon
Categories
Funding
- Brazilian Agencies FAPESP and CNPq
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In this work we employ the state-of-the-art pseudopotential method, within a generalized gradient approximation to the density functional theory, combined with a recently developed method for the calculation of HREELS spectra to study a series of different proposed models for carbon incorporation on the silicon (001) surface. A fully discussion on the geometry, energetics and specially the comparison between experimental and theoretical STM images and electron energy loss spectra indicate that the Si(100)-c(4 x 4) is probably induced by Si-C surface dinners, in agreement with recent experimental findings. (C) 2009 Elsevier B.V. All rights reserved.
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