Semiempirical self consistent calculations of GaAs[III] surface reconstructions

Self-consistent semiempirical Molecular Orbital Programs MOPAC and MOSOL are used for studying the surface restructuring and energetics of gallium arsenide substrates. The total energy calculations of different cluster sizes to determine the binding energy of surface layer arsenic atoms indicate that proper bulk termination of the surface and inclusion of second nearest neighbors is very important. The comparison of our results with ab initio results is encouraging and indicates the potential of this approach for studying surface restructuring in semiconductors.