Local-orbital analysis of oxygen-oxygen interaction on nickel (001) from self-consistent electronic structure

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Abstract
From calculations of the electronic structure of c(2×2) and p(1×1) overlayers of oxygen atoms on the nickel (001) surface, we demonstrate the closed-shell nature of the oxygen-oxygen repulsion that prevents the formation of the p(1×1) structure. The closed shells consist of the large oxygen p orbitals that span the oxygen 2p-like bands. The widths of these bands and the changes in the density of states upon chemisorption show quantitatively that this effectively direct adsorbate-adsorbate interaction is dominant.