Using for the binding electrons a tight-binding type theory and for the repulsive interatomic interaction a Born-Mayer potential the adsorbate induced clock-reconstruction of the Ni(100) surface was studied. Most remarkably, an abrupt onset of the clock-reconstruction phase was obtained for decreasing adsorbate radius. This reconstruction resulted mainly from interaction between the adsorbate and second layer atoms and was predicted to occur for C and N, but not for O and S, for example. The reconstruction was accompanied by a large outward relaxation of the atoms of the surface layer and a second surface layer corrugation.

Electronic Theory for Adsorbate (N, O) Induced Reconstruction at the Ni(100) Surface. S.Reindl, A.A.Aligia, K.H.Bennemann: Surface Science, 1988, 206[1-2], 20-8