Skip navigation
Skip navigation

Theoretical study of the (110) surface of Sn1 -xTixO2 solid solutions with different distribution and content of Ti

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]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Surface Science
DOI: 10.1016/j.susc.2011.05.016


File Description SizeFormat Image
01_Hahn_Theoretical_study_of_the_(110)_2011.pdf1.24 MBAdobe 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