Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and s elected surfaces of anatase TiO2. The calculations are performed using a B3 LYP hybrid functional and 6-31G basis set within the periodic density funct ional approximation. Optimization procedures have been employed to determin e the equilibrium geometry of the crystal and slab surface models. The comp ressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the se quence: (001) < (101) < (100) much less than (110) < < < (111), from the mo st stable surface to the least stable one. Relaxation of (001) and (101) su rfaces are moderate, with no displacements exceeding; approximate to0.19 An gstrom. The theoretical results are compared with previous theoretical stud ies and available experimental data. (C) 2001 Elsevier Science B.V. All rig hts reserved.