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

Competence Centre for Catalysis (KCK)

Chalmers, Physics

S. Korbel

Friedrich Schiller University Jena

Université de Lyon

S. Saha

University of Basel

S. Botti

Friedrich Schiller University Jena

N. V. Skorodumova

Uppsala University

Royal Institute of Technology (KTH)

Journal of Physical Chemistry C

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

Vol. 121 17 9528-9536

Subject Categories

Condensed Matter Physics



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7/5/2018 6