When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

O. Lamiel-Garcia, K. C. Ko, J. Y. Lee , S. T. Bromley, F. Illas.
J. Chem. Theory Comput., 13 (2017) 1785.

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Realistic models of TiO2 nanoparticles used to study the convergence of

properties as a function of size and towards the bulk limit.

All electron relativistic density functional theory calculations on stoichiometric TiO2 anatase nanoparticles spanning 1–6 nm diameter size, cut following Wulff constructions (Figure), show that their electronic structure properties feature a clear trend converging to bulk values as the nanoparticles size increases, highly influenced by the employed density functional. The electronic structure properties and reactivity for the largest nanoparticles are similar to those exhibited by mesoscale particles or bulk systems. Compelling evidence is presented that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Curs d'Introducció a la Química Computacional

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