First-Principles Study on the Surface Energies of Rutile TiO2(110) vs (011)-2×1 Surfaces

Feng Yuan; Shi Xiang Lu; Wen Guo Xu; Hai Feng Zhang; Tao Ning

doi:10.4028/www.scientific.net/AMR.937.113

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 937First-Principles Study on the Surface Energies of...

First-Principles Study on the Surface Energies of Rutile TiO₂(110) vs (011)-2×1 Surfaces

Abstract:

First-principles calculations based on density functional theory have been used to study the surface energies of the rutile TiO₂(110) and (011)-2×1 surfaces. We investigate the effect of the slab thickness on the predicted surface energy and find that slab thicknesses of at least 5 layers are necessary to converge the surface energy to within 0.01 J/m² for both rutile TiO₂(110) and (011)-2×1 surfaces. For the rutile TiO₂(110) surface, it should be noted that the surface energy oscillates with the number of layers (odd-even oscillations). However, the calculated surface energies of the rutile TiO₂(011)-2×1 surface are closer to the linear relationship for the number of layers larger than 4. Finally, our calculated results indicate that the rutile TiO₂(011)-2×1 surface has a significantly higher surface energy than the rutile TiO₂(110) surface.