In order to understand the energetics of the various atomic processes which were involved in crystal growth, a simple approach was developed for calculating the surface defect energies of transition metals. The total energy of each system was split into 2 contributions. These were an attractive term, which was due to the broadening of d atomic levels (band contribution), and a repulsive one which involved a sum of pair-wise interactions (Born-Mayer potential). The band contribution was calculated in the tight-binding approximation. It was assumed that both the pair-wise repulsive interaction and the tight-binding hopping integrals decreased exponentially when the interatomic distance increased. The equilibrium geometry could be deduced by total-energy minimization. The examples which were considered included the interaction of an adsorbate with a surface step, the relative stability of normal (bulk) and fault (surface) adsorption sites on the close-packed (111) face-centered cubic and (00•1) hexagonal close-packed surfaces, and islands of adatoms on (111) face-centered cubic surfaces.

M.C.Desjonquères, D.Spanjaard, B.Piveteau, S.Papadia: Applied Surface Science, 1995, 87-88, 337-46