STM and DFT Studies of the Rutile TiO₂(114) Surface

Abstract

Surface structures of rutile TiO₂(114) have been studied by a combination of scanning tunneling microscopy (STM) and density functional calculations. Depending on the surface preparations, the surface exhibited various complicated structures. Microfaceting structural models can explain the experimental results very well. Calculated images for STM are in good agreement with the experimental results. The decrease of the density of dangling bonds stabilizes the surface energy, which results in the microfaceting reconstructions.