On the convergence of the cluster model for O/Ni(100)

Chemisorption of oxygen onto the Ni(100) surface is modeled using a three-layer Ni41 cluster. The convergence of the cluster model is considered by comparing the results of the Ni41 cluster to the previously studied two-layer Ni25 model for O/Ni(100). The O vibrational frequency is only slightly changed by the addition of the third layer, while the height of the O above the surface is reduced by 0.11 A, increasing the disagreement with experiment. The O binding energy is reduced to less than half that for the Ni25 cluster.