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Structure and Optic...
Structure and Optical Properties of Small (TiO2)(n) Nanoparticles, n=21-24
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- Wang, Baochang, 1986 (författare)
- Chalmers, Dept Phys, S-41296 Gothenburg, Sweden.;Chalmers, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden.,Chalmers tekniska högskola,Chalmers University of Technology
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- Koerbel, Sabine (författare)
- 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.,Friedrich-Schiller-Universität Jena,Friedrich Schiller University Jena,Université de Lyon
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- Saha, Santanu (författare)
- Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland.,Universität Basel,University of Basel,Friedrich-Schiller-Universität Jena,Friedrich Schiller University Jena
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- Botti, Silvana (författare)
- 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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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,KTH,Flerskalig materialmodellering,Uppsala University, Sweden,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Multiscale Mat Modeling, S-10044 Stockholm, Sweden,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)
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Chalmers, Dept Phys, S-41296 Gothenburg, Sweden;Chalmers, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden. Chalmers tekniska högskola (creator_code:org_t)
- 2017-04-20
- 2017
- Engelska.
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 121:17, s. 9528-9536
- Relaterad länk:
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http://dx.doi.org/10...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Annan kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Other Chemistry Topics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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