Structure and Optical Properties of Small (TiO2)(n) Nanoparticles, n=21-24
Artikel i vetenskaplig tidskrift, 2017

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.


Baochang Wang

Chalmers, Fysik

Kompetenscentrum katalys (KCK)

S. Korbel

Universite Claude Bernard Lyon 1

Friedrich-Schiller-Universität Jena

S. Saha

Universität Basel

S. Botti

Friedrich-Schiller-Universität Jena

N. V. Skorodumova

Kungliga Tekniska Högskolan (KTH)

Uppsala universitet

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 121 9528-9536


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