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Adsorption of aromatic molecules on rutile TiO2(110) surfaces

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2009
Mesta, Murat
Transition metal oxides having high dielectric constants and wide band gaps find very important and interesting technological applications in surface physics. In particular, titania is the most commonly used material in heterogeneous catalysis because of its stable and flat surfaces. Having Ti cations at different charge states within the system brings about various novel electronic properties which are mainly surface related. Adsorption of catalytically important or chemically useful molecules on titania surfaces are investigated, electronic energy bands and charge densities are calculated from first principles using the density functional theory in the GGA scheme. The comparisons with the leading theories and existing experimental data are maid.