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A Computational Study on CO Adsorption onto SnO2 Small Grains

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The focus of this study is on the adsorption properties of the nanocrystalline materials and SnO2 has been chosen as the appropriate example. Therefore model structures consisting on SnO2 grains with a rutile lattice and a size comparable with the experimental ones have been considered and the adsorbed system is generated by depositing a CO molecule above a tin or oxygen atom on the grain surface. The calculations, based on semi-empirical Hartree-Fock and scattering theories, illustrate the dependence of the binding and adsorption energies of grains on their size and shape and show the effects of these energies on the grain conductance.

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Mazzone, A., Morandi, V. A Computational Study on CO Adsorption onto SnO2 Small Grains. MRS Online Proceedings Library 900, 315 (2005).

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