Characteristics of S adsorption on Pd vicinal surfaces

Results of first principles calculations for two types of vicinals of Pd(1 1 1) and Pd(1 1 0), with 3-atom wide terraces, are reported. We discuss the structure of the stepped surfaces, and the preferred adsorption sites and adsorption energies for S. We show that the adsorbate can have considerable effect on the relaxations and registry of substrate atoms and that the effect is most pronounced for Pd(3 2 0) which also displays the strongest adsorption energies for S.