Publication: Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti
Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti
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Hahn, K. R., Tricoli, A., Santarossa, G., Vargas, A., & Baiker, A. (2011). Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti. Surface Science, 605, 1476–1482. https://doi.org/10.1016/j.susc.2011.05.016
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The composition and thermodynamic stability of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) rutile solid solutions was investigated as a function of Ti-distribution and content up to the formation of a full TiO(2) surface monolayer. The bulk and (110) surface properties of Sn(1) (-) (x)Ti(x)O(2) were compared to that of the pure SnO(2) and TiO(2) 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 the bulk, optim
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- Hahn, K R
- Tricoli, A
- Santarossa, G
- Vargas, A
- Baiker, A
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Hahn, K. R., Tricoli, A., Santarossa, G., Vargas, A., & Baiker, A. (2011). Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti. Surface Science, 605, 1476–1482. https://doi.org/10.1016/j.susc.2011.05.016
