Comprehensive first-principle calculations of strained rutile (110) indicated that the formation energy of different types of oxygen vacancies depended upon the external strain. In the unstrained state, the energetically favorable oxygen vacancy appeared on the bridging site of the first layer. When a 3% tensile strain was applied along [1¯10], the energetically favorable oxygen vacancy moved to the in-plane site, while a 2% compressive strain along either [001] or [1¯10] shifted the energetically favorable oxygen vacancy to the sub-bridging site. It was therefore suggested that the distribution of oxygen vacancies could be tailored by an external strain, and thus help to widen the applications of TiO2 surface when the oxygen vacancy played an important role.

Interplay Between External Strain and Oxygen Vacancies on a Rutile TiO2(110) Surface. Shu, D.J., Ge, S.T., Wang, M., Ming, N.B.: Physical Review Letters, 2008, 101[11], 116102