| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423295 | Surface Science | 2011 | 7 Pages |
Abstract
⺠Stability of the (110) surface of Sn1 - xTixO2 solid solutions was computed by DFT. ⺠Ti-enrichment on the (110) surface of SnO2 was predicted for all Ti-contents. ⺠Remarkable corrugations of the (110) surface for low surface Ti-contents. ⺠Geometry of full TiO2 monolayer on SnO2 determined by underlying SnO2 bulk structure. ⺠Use of a large (720 atoms) supercell allowed simulation of very low Ti-content.
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Chemistry
Physical and Theoretical Chemistry
Authors
Konstanze R. Hahn, Antonio Tricoli, Gianluca Santarossa, Angelo Vargas, Alfons Baiker,