Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 35, Pages 20735-20746Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b06384
Keywords
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Funding
- European Research Council under the European Union's HORIZON2020 Programme/ERC [647020]
- Cariplo Foundation [2013-0615]
- CINECA supercomputing center [LI03p_CBC4FC, IscrB_CMGEC4FC]
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TiO2 nanoparticles are fundamental building blocks of many TiO2-based technologies. However, most of the computational studies simulate either bulk or surface titania. Structural and electronic properties of nanoparticles are expected to differ much from extended systems. Moreover, nanoparticles of different size and shape may also present peculiar features. In this study we compare nanocrystals and nanospheres of various sizes (up to a diameter of 3 nm) in order to highlight analogies and differences. In particular, we focus the attention on the surface-to-bulk sites ratio, the surface sites coordination distribution, the atomic distortions or curvature, and the surface energies from the structural point of view. Regarding the electronic properties, we investigate the difference between Kohn-Sham and fundamental gaps of these finite-sized systems, the frontiers orbitals space distribution, ionization potentials, and electron affinities, and finally, the densities of states projected on the various coordination sites present in the nanoparticles. This detailed analysis proves that faceted and spherical nanopartides present different structural and electronic properties, which make each of them better suited for different uses and applications.
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