Carbon-induced reconstructions on Si(111) investigated by RHEED and molecular dynamics

The adsorption of carbon trimers on Si(1 1 1) 1 x 1 is investigated by mean s of empirical molecular dynamics based on a Tersoff potential. A priori un known carbon terminated Si(I 1 1) surfaces are modeled. The energetics of d ifferent adsorption sites, specifically the S5, T4 and H3 sites are investi gated. The obtained structural models are used to simulate their response t o a RHEED experiment. This enables us to further elucidate on the feasibili ty of the models by comparing theoretical data to in situ RHEED observation s during the MBE experiments. Implications of the models to growth of 3C Si C by carbonization are discussed. (C) 2001 Elsevier Science B.V. All rights reserved.