DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(100), SrTiO3(111) and SrTiO3(110)

摘要

Density Functional Theory has been used to determine the energetically preferred structures of submonolayer, monolayer, and multilayer Pt films on both ideal terminations of SrTiO3(100), SrTiO3(111), and SrTiO3(110). The strength of the resulting metal/metal oxide interfaces was characterized by the adsorption energy of the film and the film's work of separation. The two polar surfaces, SrTiO3(111) and SrTiO3(110), form significantly stronger interfaces than the non-polar SrTiO3(100) surface. Approximate criteria were applied to predict the growth mode of Pt on each surface. (c) 2005 Elsevier B.V. All rights reserved.