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Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters

Galynska, Marta LU and Persson, Petter LU (2013) In International Journal of Quantum Chemistry 113(24). p.2611-2620
Abstract
Density functional theory (DFT) and time-dependent DFT calculations have been performed on a set of 34 titanium dioxide clusters ((TiO2)(n) with n125) to investigate structural and electronic properties of nanostructured TiO2 (nano-TiO2) materials. The investigated clusters include models of the three low-energy polymorphic forms of TiO2 anatase, rutile, and brookite. A systematic comparison of clusters of increasing size show clear trends for emerging bulk properties in the investigated systems as the surface-to-bulk ratio changes from small clusters dominated by undercoordinated surface atoms to more realistic model nanocrystals with significant bulk components. Differences and similarities in terms of atomic coordination, structural... (More)
Density functional theory (DFT) and time-dependent DFT calculations have been performed on a set of 34 titanium dioxide clusters ((TiO2)(n) with n125) to investigate structural and electronic properties of nanostructured TiO2 (nano-TiO2) materials. The investigated clusters include models of the three low-energy polymorphic forms of TiO2 anatase, rutile, and brookite. A systematic comparison of clusters of increasing size show clear trends for emerging bulk properties in the investigated systems as the surface-to-bulk ratio changes from small clusters dominated by undercoordinated surface atoms to more realistic model nanocrystals with significant bulk components. Differences and similarities in terms of atomic coordination, structural stability, and electronic properties for the three different polymorphic forms of nano-TiO2 are discussed. The calculations provide evidence for emerging polymorphism with increasing cluster sizes so that the different TiO2 forms can be clearly distinguished based on structural characteristics associated with the local bonding environment of the constituent atoms. (c) 2013 Wiley Periodicals, Inc. (Less)
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author
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type
Contribution to journal
publication status
published
subject
keywords
nano-TiO2, DFT, polymorphism
in
International Journal of Quantum Chemistry
volume
113
issue
24
pages
2611 - 2620
publisher
John Wiley & Sons Inc.
external identifiers
  • wos:000326672500005
  • scopus:84887417375
ISSN
0020-7608
DOI
10.1002/qua.24522
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
4373eb58-1eb0-41f6-a8bb-b1de729349aa (old id 4197882)
date added to LUP
2016-04-01 10:21:34
date last changed
2023-08-31 00:42:38
@article{4373eb58-1eb0-41f6-a8bb-b1de729349aa,
  abstract     = {{Density functional theory (DFT) and time-dependent DFT calculations have been performed on a set of 34 titanium dioxide clusters ((TiO2)(n) with n125) to investigate structural and electronic properties of nanostructured TiO2 (nano-TiO2) materials. The investigated clusters include models of the three low-energy polymorphic forms of TiO2 anatase, rutile, and brookite. A systematic comparison of clusters of increasing size show clear trends for emerging bulk properties in the investigated systems as the surface-to-bulk ratio changes from small clusters dominated by undercoordinated surface atoms to more realistic model nanocrystals with significant bulk components. Differences and similarities in terms of atomic coordination, structural stability, and electronic properties for the three different polymorphic forms of nano-TiO2 are discussed. The calculations provide evidence for emerging polymorphism with increasing cluster sizes so that the different TiO2 forms can be clearly distinguished based on structural characteristics associated with the local bonding environment of the constituent atoms. (c) 2013 Wiley Periodicals, Inc.}},
  author       = {{Galynska, Marta and Persson, Petter}},
  issn         = {{0020-7608}},
  keywords     = {{nano-TiO2; DFT; polymorphism}},
  language     = {{eng}},
  number       = {{24}},
  pages        = {{2611--2620}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{International Journal of Quantum Chemistry}},
  title        = {{Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters}},
  url          = {{http://dx.doi.org/10.1002/qua.24522}},
  doi          = {{10.1002/qua.24522}},
  volume       = {{113}},
  year         = {{2013}},
}