Rutile TiO2 vicinal surfaces with <001> steps are investigated using the energy density method (EDM) based on density functional theory. In this approach, EDM provides the energy for each atom so that we can determine the stability of different step configurations correctly. Even though the energy variation due to the step is localized around the step edge, the step-step interaction is long ranged. The finite-size effect in the step-step interaction is identified using EDM. The oxygen vacancy at the step edge explains the atomic structure of the step observed by STM.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films