Advanced

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.

(Less)
Please use this url to cite or link to this publication:
author
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
2018-02-19 01:59:23
@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},
  keyword      = {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},
  volume       = {115},
  year         = {2017},
}