Abstract

QUINTANAR, Carlos; CASTANO, V.M.  and  CABALLERO, Reyna. CO adsorption on doped MgO(100) surface: A theoretical study by DFT cluster embedding. Superf. vacío [online]. 2005, vol.18, n.2, pp.20-25. ISSN 1665-3521.

A density functional cluster embedding approach is applied to study the influences of the impurities in CO adsorption on the MgO surface. A 60-atom cluster centered at the impurity site and embedded in an array of 1680 point charges, models the doped MgO(100) surface. Cr and Ni substitutional impurities are studied in terms of their influence to the adsorption of CO on the MgO surface. The relaxations of the impurities are evaluated as well. The calculations show, that the doped surface has a larger CO- surface adsorption energy than the clean surface, 80% and 280% for Cr and Ni respectively. They predict also a bulk-ward relaxation of 0.02 for Ni, and an outwards relaxation of 0.025 for Cr.

Keywords : Density functional method; CO adsorption; MgO doped.

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