Artículos de revistas
The role of carbon impurities on the Si(001)-c(4 x 4) surface reconstruction: Theoretical calculations
Fecha
2009Registro en:
SURFACE SCIENCE, v.603, n.9, p.1229-1235, 2009
0039-6028
10.1016/j.susc.2009.03.008
Autor
MIOTTO, R.
Ferraz, Armando Corbani
Institución
Resumen
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.