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Low energy electron diffraction (LEED) structure determinations have been performed for the  p (2×2) structures of pure oxygen and oxygen co-adsorbed with CO on Ni{111}. Optimisation of the non-geometric parameters led to very good agreement between experimental and theoretical  IV -curves and hence to a high accuracy in the structural parameters. In agreement with earlier work atomic oxygen is found to adsorb on fcc sites in both structures. In the co-adsorbed phase CO occupies atop sites. The positions of the substrate atoms are almost identical, within 0.02 Å, in both structures, implying that the interaction with oxygen dominates the arrangement of Ni atoms at the surface.

The Surface Geometry of Carbon Monoxide and Oxygen Co-adsorbed on Ni{111}