Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation

摘要: Five low-index stoichiometric TiO2 rutile and anatase surfaces, i.e., (110), (100), (001) as well (101) have been investigated using different Hamiltonians with all-electron Gaussian basis sets, within a periodic approach. Full-relaxations of the aforementioned surfaces essentially carried out at Hartree-Fock (HF) level, but selected were treated also pure hybrid Density Functional Theory (DFT) models. Mulliken charges, band structures, total projected-densities states computed both HF DFT (B3LYP PBE0) levels. As regards DFT, local density (LDA) generalized gradient approximations (GGA) used. No matter which Hamiltonian is considered, long sufficiently thick slabs are taken into account, atomic relaxations show an overall excellent agreement most recent experimental reports. This especially true when functionals enable clarification some conflicting results. Moreover, LDA levels, we able to classify surface relative energies in following sequence:  < (110) (100) ≪ (001). Instead, PBE, B3LYP, or PBE0, two stable reversed.