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Structure and Optical Properties of Small (TiO2)(n) Nanoparticles, n=21-24
Chalmers, Dept Phys, S-41296 Gothenburg, Sweden.;Chalmers, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden..
Friedrich Schiller Univ Jena, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena, Germany.;European Theoret Spect Facil, Max Wien Pl 1, D-07743 Jena, Germany.;Univ Claude Bernard Lyon 1, CNRS, UMR5306, Inst Lumiere Mat, F-69622 Villeurbanne, France..
Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland..
Friedrich Schiller Univ Jena, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena, Germany.;European Theoret Spect Facil, Max Wien Pl 1, D-07743 Jena, Germany..
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2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 17, 9528-9536 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 121, no 17, 9528-9536 p.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-325341DOI: 10.1021/acs.jpcc.6b11461ISI: 000400881100045OAI: oai:DiVA.org:uu-325341DiVA: diva2:1114229
Funder
Swedish Research Council
Available from: 2017-06-22 Created: 2017-06-22 Last updated: 2017-06-22Bibliographically approved

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Skorodumova, Natalia V.
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