A SYSTEMATIC STUDY OF THE SURFACE ENERGETICS AND STRUCTURE OF TIO2(110) BY FIRST-PRINCIPLES CALCULATIONS

Citation
Sp. Bates et al., A SYSTEMATIC STUDY OF THE SURFACE ENERGETICS AND STRUCTURE OF TIO2(110) BY FIRST-PRINCIPLES CALCULATIONS, Surface science, 385(2-3), 1997, pp. 386-394
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00396028
Volume
385
Issue
2-3
Year of publication
1997
Pages
386 - 394
Database
ISI
SICI code
0039-6028(1997)385:2-3<386:ASSOTS>2.0.ZU;2-4
Abstract
First-principles calculations based on density functional theory and t he pseudopotential method have been used to study the surface energeti cs and structure of the TiO2(110) surface. Periodically repeating slab geometry is used, and we have investigated the effect of variable vac uum width and slab thickness on the predicted surface energy and surfa ce atomic displacements. We find that vacuum widths of only 4 Angstrom are sufficient to converge the surface energy to within 0.01 J m(-2). Slab thicknesses of at least 6 layers are necessary to achieve simila r convergence of the surface energy. Predicted surface atomic displace ments are found to differ significantly for slab thicknesses of four l ayers or less. The displacements are in semi-quantitative agreement wi th those from other calculations and a recent experimental study. Howe ver, in common with all other calculations, the displacement of the br idging oxygen is significantly underestimated when compared to the exp erimental value. (C) 1997 Elsevier Science B.V.