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1.	GALYNSKA, MARTA, et al. (författare) Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals 2017 Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 115:17-18, s. 2209-2217 Tidskriftsartikel (refereegranskat)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 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.

GALYNSKA, MARTA, et al. (författare)
Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals
2017
Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 115:17-18, s. 2209-2217
Tidskriftsartikel (refereegranskat)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 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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