Energy of defects on surfaces of copper

A cluster cutting procedure for estimating the energies of terraces, steps and kinks is tested by using ab initio and tight-binding approaches. The te rrace energy is found to converge for relatively small and symmetric cluste rs, while step and kink energies show a slow and oscillatory convergence wi th size of poorly symmetric clusters. (C) 2000 Elsevier Science B.V. All ri ghts reserved.