Structure and Stability of Small TiO2 Nanoparticles

We present a computational study that locates the global minima in the potential energy surface of TinO2n clusters with n = 1−15

S. Hamad; C. R. A. Catlow; S. M. Woodley; S. Lago; J. A. Mejías


Scholarcy highlights

  • The effect of the nanostructure on the photochemistry of TiO2 is an active field of research owing to its applications in photocatalysis and photovoltaics
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  • The search procedure does not refer to any of the known TiO2 polymorphs, and is based on a novel combination of simulated annealing and Monte Carlo basin hopping simulations, together with genetic algorithm techniques, with the energy calculated by means of an interatomic potential
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