Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (0 0 1)<(1 0 1)<(1 0 0)≪(1 1 0)⋘(1 1 1), from the most stable surface to the least stable one. Relaxation of (0 0 1) and (1 0 1) surfaces are moderate, with no displacements exceeding ≈0.19 Å. The theoretical results are compared with previous theoretical studies and available experimental data.