@inproceedings{12494f7cbd024cca9a3b0be016e30d28,
title = "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.",
keywords = "Density functional theory, Surface energy",
author = "Feng Yuan and Lu, {Shi Xiang} and Xu, {Wen Guo} and Zhang, {Hai Feng} and Tao Ning",
year = "2014",
doi = "10.4028/www.scientific.net/AMR.937.113",
language = "English",
isbn = "9783038351009",
series = "Advanced Materials Research",
publisher = "Trans Tech Publications",
pages = "113--117",
booktitle = "Material Science and Environmental Engineering",
address = "Germany",
note = "2nd International Conference on Material Science and Environmental Engineering, MSEE 2014 ; Conference date: 21-03-2014 Through 23-03-2014",
}