AB-INITIO STUDY OF THE CO ADSORPTION ON NIAL(110) AND PT(100)

We investigate the interaction of CO with the NiAl(110) surface adsorb ed in a p(2 x 1) geometry by means of the full-potential linearized au gmented plane wave (FLAPW) method. For the fully relaxed surface inter acting with the adsorbate, the driving bonding mechanisms on different adsorption sites are discussed. For comparison, we also present resul ts for the c(2 x 2) CO adsorption on the Pt(100) srface. Calculated ch arge transfers and surface core-level shifts are a sensitive probe of the adsorption geometry. (C) 1998 Elsevier Science B.V. All rights res erved.