Energetics of stepped and kinked surfaces of Rh, Pd and Cu from electronic structure calculations

We apply the spd tight-binding models, that have been recently developed, to the calculations of the surface energies of several vicinal surfaces of Rh, Pd and Cu with (1 1 1), (1 0 0) and (1 1 0) terraces of increasing widths. From these results we extract the isolated step energies and the step–step electronic interactions. These interactions are most often decaying oscillatory functions of the interstep distance which are strongly dependent of the step geometry. Kink energies are also computed. Our results are in complete agreement with the existing experimental data, in particular on the equilibrium shapes of adislands, which are only available in the literature for Cu. Finally the electronic structure of the vicinal surfaces is also discussed.