Atomistic simulation of the surface structure of the TiO₂ polymorphs rutileand anatase

Abstract

Atomistic simulation has been used to calculate the surface structures and stability of the rutile and anatase polymorphs of TiO₂ . The surface and attachment energies were used to evaluate the equilibrium and pseudo-kinetic morphologies. The surfaces expressed in rutile were {011}, {110}, {100} and {221} with surface energies of 1.85, 1.78, 2.08 and 2.02 J m^-2 respectively. For anatase the {011} and {001} surfaces were dominant in the morphology with relaxed surface energies of 1.40 and 1.28 J m^-2 . The predicted equilibrium forms were largely in good agreement with the reported experimental morphologies of rutile and anatase and showed the importance of surface relaxation.

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