MODELING OF SILICON SURFACES - A COMPARATIVE-STUDY

A theoretical study of the Si(110)-1 X 1, Si(100)-2 X 1, Si(111)-2 X 1 and Si(113)- 1 X 1 surfaces is presented. We use both the semi-empirical tight-binding bond model and the classical potential of Stillinger and Weber to describe interatomic forces. Energy minimization calculations are carried out in order to deduce the stable atomic configurations. We show that the semi-empirical tight-binding approach can produce results in reasonable agreement with other experimental and theoretical work and we demonstrate that charge transfer is not an important factor governing the stability of these surfaces. In a comparative study, involving not only static energy minimization but also Monte Carlo simulated annealing, we show why the classical potential does not perform well in describing surface atomic structure.