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doi:10.1016/0039-6028(96)00646-2 
Copyright © 1996 Published by Elsevier Science B.V.
Surface science
The TiO2(100)(1 × 3) reconstruction: insights from ab initio calculations
Received 21 December 1995;
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Abstract
First-principles plane-wave pseudopotential calculations based on density functional theory within the local-density approximation have been performed on the unreconstructed TiO2(100) surface and its (1 × 2) and (1 × 3) reconstructions, which consist of alternate (110) and (1
0) microfacets. The calculations, which include full relaxation of all ionic coordinates, show that there is no driving force for reconstruction in the stoichiometric material. The pattern of displacements on the (110) microfacets formed by the (1 × 3) reconstruction is qualitatively similar to those on the unreconstructed (110) surface. However, the energy of the reconstructed surface is considerably lower than that predicted by multiplying the (110) surface energy by the appropriate geometrical factor. Surprisingly, this difference is due to additional electronic relaxation in the reconstructed system, and not to the effects of structural relaxation.
Author Keywords: Computer simulations; Density functional calculations; Faceting; Low index single crystal surfaces; Surface energy; Surface relaxation and reconstruction; Titanium oxide
