Abstract
Using the ultrasoft pseudopotential plane wave method, we present asystematic theoretical study of six low-index stoichiometric anataseTiO2 surfaces, including(101), (100), (001), (103)f, (103)s and (110) surfaces. We paid particular attention to their surface properties and electronicstructure, including the surface band structure, layer-resolved density of states, surfaceelectron distribution and electrostatic potential. After surface relaxation, the electrons inthe dangling bond of surface atoms redistributed inwards, and the surface states changedcorrespondingly. So the surface energy was reduced and then stabilized. Based on thesecalculated results, one can better understand the selective activities of different anataseTiO2 surfaces, and somerelevant phenomena of TiO2 nanoparticles.
Published Version
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