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The Extended Huckel Theory (EHT) has been used to calculate the energy of iron clusters, Fe13, modelling an Fe(100) surface, as well as the energy of iron clusters with oxygen, Fe13-O, nitrogen, Fe13-N, or carbon atom, Fe13-C, adsorbed on a reconstructed/non-reconstructed surface. In order to determine the relative positions of iron atoms and of the adsorbed atom a sphere model was employed assuming displacement of only one iron atom.

Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies