Abstract
The reconstructive effect of adsorbed atomic monolayers of carbon and nitrogen on a nickel (001) surface is well known. The work presented here calculates the covalent part of the total energy of such a system, with a 0.5 monolayer coverage of adsorbate, to resolve alternative geometries with the same symmetry elements (p4g) and determine atomic positions. The result of the calculations is that the nickel surface reconstructs with energy savings of about 0.4 eV and 0.3 eV for the carbon and nitrogen adsorbates respectively. The effect of the reconstructive on the electronic characters of the system is examined using LCAO density of states calculations.
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