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Yakovkin, I. N.
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article
Driving force for the WO3(0 0 1) surface relaxation
Abstract
<p>The optimized structure of the WO<sub>3</sub>(0 0 1) surface with various types of termination ((1 × 1)O, (1 × 1)WO<sub>2</sub>, and c(2 × 2)O) has been simulated using density functional theory with the Perdew-Wang 91 gradient corrected exchange-correlation functional. While the energy of bulk WO<sub>3</sub> depends weakly on the distortions and tilting of the WO<sub>6</sub> octahedra, relaxation of the (0 0 1) surface results in a significant decrease of surface energy (from 10.2 × 10<sup>-2</sup> eV/Å<sup>2</sup> for the cubic ReO<sub>3</sub>-like, c(2 × 2)O-terminated surface to 2.2 × 10<sup>-2</sup> eV/Å<sup>2</sup> for the relaxed surface). This feature illustrates a potential role of surface relaxation in formation of crystalline nano-size clusters of WO<sub>3</sub>. The surface relaxation is accompanied by a dramatic redistribution of the density of states near the Fermi level, in particular a transformation of surface electronic states. This redistribution is responsible for the decrease of electronic energy and therefore is suggested to be the driving force for surface relaxation of the WO<sub>3</sub>(0 0 1) surface and, presumably, similar surfaces of other transition metal oxides. © 2007 Elsevier B.V. All rights reserved.</p>