Ab initio calculations of adsorbate-induced stress on Ni(100) -: art. no. 195403

We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C using first-principles electronic structure calculations based on density-functional theory within the local-density approximation (LDA) and nonlocal pseudopotentials. The most remarkable result is found in the case of the C overlayer which introduces a large compressive stress, while that on clean Ni(100) and that in the presence of the O overlayer are found to be tensile and smaller in comparison. We find a correlation between the height of the C overlayer and the resulting clock reconstruction of Ni(100) but no specific relationship between surface stress and surface reconstruction. We discuss our results in the context of experimental data, and insights from electronic structure calculations.