Adsorption of Si and C atoms over SiC (111) surfaces

In this work, using Density Functional, Hartree-Fock and Extended Hückel Theories together with the supercell and cluster model approaches, we present our preliminary results for the simulation of the adsorption of Si and C atoms over the (111) SiC surfaces as well as the torsion of SiC molecules at that surfaces. Our results shown that, before and after the adsorption, the cubic structure are the most stable one, when compared with the hexagonal ones. However, the torsional energy barrier between the cubic and the hexagonal structures is small enough that, at the conditions of SiC growth, it facilitates the SiC polytype formation.

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Bibliographic Details
Main Authors: Vivas,P. G., Silva,E. E. da, Carvalho,L. C. de, Alves,J. L. A., Alves,H. W. Leite, Scolfaro,L. M. R., Leite,J. R.
Format: Digital revista
Published: Sociedade Brasileira de Física 2002
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