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Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals

GALYNSKA, MARTA LU and Persson, Petter LU (2017) In Molecular Physics 115(17-18). p.2209-2217
Abstract

Quantum chemical calculations for two TiO2 nanoparticle cluster models (rutile–(TiO2)n with n = 20, and anatase–(TiO2)n with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on the electronic properties. Structural and electronic properties were obtained using a variety of computational methods and structure optimisation schemes, including a comparison of results for several different density functional theory functionals, as well as complementary Hartree–Fock and semi-empirical calculations. The results demonstrate a strong dependence of electronic properties, such as the optical band gap of importance for... (More)

Quantum chemical calculations for two TiO2 nanoparticle cluster models (rutile–(TiO2)n with n = 20, and anatase–(TiO2)n with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on the electronic properties. Structural and electronic properties were obtained using a variety of computational methods and structure optimisation schemes, including a comparison of results for several different density functional theory functionals, as well as complementary Hartree–Fock and semi-empirical calculations. The results demonstrate a strong dependence of electronic properties, such as the optical band gap of importance for photoelectrochemical and photocatalytic applications, on the structure of the nanocrystal. From a methodological point of view, the calculations also provide useful information of broader significance about the viability of different computational schemes to efficiently obtain reliable computational results for intrinsically nanostructured materials.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
cluster models, DFT functionals, TiO
in
Molecular Physics
volume
115
issue
17-18
pages
2209 - 2217
publisher
Taylor & Francis
external identifiers
  • scopus:85012240113
  • wos:000408727700022
ISSN
0026-8976
DOI
10.1080/00268976.2017.1281456
language
English
LU publication?
yes
id
8caa3c83-498a-40b1-9d84-b7dd93677112
date added to LUP
2017-02-23 09:59:33
date last changed
2024-01-13 15:12:16
@article{8caa3c83-498a-40b1-9d84-b7dd93677112,
  abstract     = {{<p>Quantum chemical calculations for two TiO<sub>2</sub> nanoparticle cluster models (rutile–(TiO<sub>2</sub>)<sub>n</sub> with n = 20, and anatase–(TiO<sub>2</sub>)<sub>n</sub> with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on the electronic properties. Structural and electronic properties were obtained using a variety of computational methods and structure optimisation schemes, including a comparison of results for several different density functional theory functionals, as well as complementary Hartree–Fock and semi-empirical calculations. The results demonstrate a strong dependence of electronic properties, such as the optical band gap of importance for photoelectrochemical and photocatalytic applications, on the structure of the nanocrystal. From a methodological point of view, the calculations also provide useful information of broader significance about the viability of different computational schemes to efficiently obtain reliable computational results for intrinsically nanostructured materials.</p>}},
  author       = {{GALYNSKA, MARTA and Persson, Petter}},
  issn         = {{0026-8976}},
  keywords     = {{cluster models; DFT functionals; TiO}},
  language     = {{eng}},
  month        = {{09}},
  number       = {{17-18}},
  pages        = {{2209--2217}},
  publisher    = {{Taylor & Francis}},
  series       = {{Molecular Physics}},
  title        = {{Quantum chemical calculations of the structural influence on electronic properties in TiO<sub>2</sub> nanocrystals}},
  url          = {{http://dx.doi.org/10.1080/00268976.2017.1281456}},
  doi          = {{10.1080/00268976.2017.1281456}},
  volume       = {{115}},
  year         = {{2017}},
}