Ab initio calculations of adsorbate-induced stress on Ni(100)

TL;DR

This study uses first principles calculations to analyze how adsorbates like oxygen and carbon induce surface stress on Ni(100), revealing significant differences in stress types and magnitudes, and exploring their relation to surface reconstructions.

Contribution

It provides the first ab initio analysis of adsorbate-induced surface stress on Ni(100), highlighting the impact of carbon and oxygen overlayers using density functional theory.

Findings

Carbon induces large compressive stress

Oxygen causes tensile stress

Correlation between C overlayer height and surface reconstruction

Abstract

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 non-local pseudopotentials. 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.