title: Understanding atomic-resolved STM images on TiO2(110)-(1 x 1) surface by DFT calculations.
abstract: We present a combination of experimental STM images and DFT calculations to understand the atomic scale contrast of features found in high-resolution STM images. Simulating different plausible structural models for the tip, we have been able to reproduce various characteristics previously reported in experimental images on TiO(2)(110)-(1 x 1) under controlled UHV conditions. Our results allow us to determine the influence of different chemical and morphological tip terminations on the atomic-resolution STM images of the TiO(2)(110)-(1 x 1) surface. The commonest images have been properly explained using standard models for a W tip, either clean or with a single O atom located at the apex. Furthermore, a double transfer of oxygen atoms can account for different types of bizarre atomic-resolution features occasionally seen, and not conclusively interpreted before. Importantly, we discuss how typical point-defects are imaged on this surface by different tips, namely bridging O vacancies and adsorbed OH groups.
authors.affiliation: Instituto Ciencia de Materiales de Madrid (CSIC), Madrid, Spain.
authors.forename: C
authors.initials: C
authors.lastname: Sánchez-Sánchez
authors.forename: C
authors.initials: C
authors.lastname: González
authors.forename: P
authors.initials: P
authors.lastname: Jelinek
authors.forename: J
authors.initials: J
authors.lastname: Méndez
authors.forename: P L
authors.initials: PL
authors.lastname: de Andres
authors.forename: J A
authors.initials: JA
authors.lastname: Martín-Gago
authors.forename: M F
authors.initials: MF
authors.lastname: López