Structure and Optical Properties of Small (TiO2)n Nanoparticles, n = 21-24

Wang RB, Koerbel S, Saha S, Botti S, Skorodumova NV (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 121

Pages Range: 9528-9536

Journal Issue: 17

DOI: 10.1021/acs.jpcc.6b11461

Abstract

Recently, nanostructured TiO2 ("black TiO2") has been discovered to absorb visible light, which makes it an efficient material for water splitting. Hydrogenization has been proposed to be at the origin of this beneficial electronic structure of black TiO2. Here, we investigate, using ab initio methods, alternative mechanisms related to structure modifications in nanoclusters that could be responsible for absorption in the visible range. To that end, we apply a combination of computational structure prediction using simulated annealing and minima-hopping methods based on density-functional theory to predict low-energy configurations and time-dependent density-functional theory (TDDFT) using a hybrid functional with optimized Hartree-Fock content to obtain optical absorption edges.

Involved external institutions

Chalmers University of Technology / Chalmers tekniska högskola SE Sweden (SE) Friedrich-Schiller-Universität Jena DE Germany (DE) Universität Basel CH Switzerland (CH) Royal Institute of Technology / Kungliga Tekniska Högskolan (KTH) SE Sweden (SE)

How to cite

APA:

Wang, R.B., Koerbel, S., Saha, S., Botti, S., & Skorodumova, N.V. (2017). Structure and Optical Properties of Small (TiO2)n Nanoparticles, n = 21-24. Journal of Physical Chemistry C, 121(17), 9528-9536. https://doi.org/10.1021/acs.jpcc.6b11461

MLA:

Wang, Richard B., et al. "Structure and Optical Properties of Small (TiO2)n Nanoparticles, n = 21-24." Journal of Physical Chemistry C 121.17 (2017): 9528-9536.

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