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 inplane

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. D.J.Shu, S.T.Ge, M.Wang, N.B.Ming: Physical Review Letters, 2008,

101[11], 116102