Theoretical study of the (110) surface of Sn1 -xTixO2 solid solutions with different distribution and content of Ti
-
Altmetric Citations
Hahn, Konstanze R.; Tricoli, Antonio; Santarossa, Gianluca; Vargas, Angelo; Baiker, Alfons
Description
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]
Collections | ANU Research Publications |
---|---|
Date published: | 2011 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/22375 |
Source: | Surface Science |
DOI: | 10.1016/j.susc.2011.05.016 |
Download
File | Description | Size | Format | Image |
---|---|---|---|---|
01_Hahn_Theoretical_study_of_the_(110)_2011.pdf | 1.24 MB | Adobe PDF | Request a copy |
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.
Updated: 22 January 2019/ Responsible Officer: University Librarian/ Page Contact: Library Systems & Web Coordinator