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 nanoparticles present different structural and electronic properties, which make each of them better suited for different uses and applications.

Fazio, G., Ferrighi, L., & DI VALENTIN, C. (2015). Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties. JOURNAL OF PHYSICAL CHEMISTRY. C, 119(35), 20735-20746 [10.1021/acs.jpcc.5b06384].

Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties

FAZIO, GIANLUCA
Primo
;
FERRIGHI, LARA
Secondo
;
DI VALENTIN, CRISTIANA
2015

Abstract

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 nanoparticles present different structural and electronic properties, which make each of them better suited for different uses and applications.
Articolo in rivista - Articolo scientifico
Scientifica
Physical and Theoretical Chemistry; Electronic, Optical and Magnetic Materials; Surfaces, Coatings and Films; Energy (all)
English
Fazio, G., Ferrighi, L., & DI VALENTIN, C. (2015). Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties. JOURNAL OF PHYSICAL CHEMISTRY. C, 119(35), 20735-20746 [10.1021/acs.jpcc.5b06384].
Fazio, G; Ferrighi, L; DI VALENTIN, C
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/91446
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