Adsorption of Eu atom at the TiO[sub 2] anatase (101) and rutile (110) surfaces

Abstract

Here we report the adsorption behavior of Eu ad-atom on the TiO2 surfaces. For this purpose we have considered both anatase (101) and rutile (110) planes. All calculations have been carried out using the plane-wave pseudo-potenial approach under the density functional theory formalism. To locate the most stable position of the Eu atom on the surface an extensive geometry optimization was carried out by placing the Eu atoms at various well defined sited on the TiO2 surfaces. On the basis of the energetic it is inferred that on both anatase and rutile surfaces the Eu adatom prefers to be at the higher co-ordination site with difference in binding strength, which is estimated to be 0.37 eV, the anatase being the favored one.