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TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocksfor many technological applications. Morphology is found to play a key rolewith spherical NPs presenting higher binding properties and chemical activity.From the experimental point of view, the characterization of these nano-objectsis extremely complex, opening a large room for computational investigations. Inthis work, TiO2 spherical NPs of different size (from 300 to 4000 atoms) havebeen studied with a two-scale computational approach. Global optimization toobtain stable and equilibrated NSs was performed with a self-consistent chargedensity functional tight-binding (SCC-DFTB) simulated annealing process,causing a considerable atomic rearrangement within the nanospheres. ThoseSCC-DFTB relaxed structures have been then optimized at DFT(B3LYP) level oftheory. We present a systematic and comparative SCC-DFTB vs DFT(B3LYP) study ofthe structural properties, with particular emphasis on the surface-to-bulksites ratio, coordination distribution of surface sites and surface energy.From the electronic point of view, we compare HOMO-LUMO and Kohn-Sham gaps,total and projected density of states. Overall, the comparisons between DFTBand hybrid DFT show that DFTB provides a rather accurate geometrical andelectronic description of these nanospheres of realistic size (up to a diameterof 4.4 nm) at an extremely reduced computational cost. This opens for newchallenges in simulations of very large systems and more extended moleculardynamics.

Modelling Realistic TiO2 Nanospheres: a Benchmark Study of SCC-DFTB against Hybrid DFT