Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4197882
- author
- Galynska, Marta LU and Persson, Petter LU
- organization
- publishing date
- 2013
- 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}}, }