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
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.