Modelling of silicon surfaces: a comparative study

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Abstract
A theoretical study of the Si(110)-1*1, Si(100)-2*1, Si(111)-2*1 and Si(113)-1*1 surfaces is presented. The authors 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. The authors show that the semi-empirical tight-binding approach can produce results in reasonable agreement with other experimental and theoretical work and they 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, the authors show why the classical potential does not perform well in describing surface atomic structure.