Hahn, Konstanze R.; Tricoli, Antonio; Santarossa, Gianluca; Vargas, Angelo; Baiker, Alfons
The composition and thermodynamic stability of the (110) surface of Sn1 - xTixO2 rutile solid solutions was investigated as a function of Ti-distribution and content up to the formation of a full TiO2 surface monolayer. The bulk and (110) surface properties of Sn1 - xTixO2 were compared to that of the pure SnO2 and TiO2 crystal. A large supercell of 720 atoms and a localized basis set based on the Gaussian and plane wave scheme allowed the investigation of very low Ti-content and symmetry. For...[Show more]
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