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Emerging Polymorphi...
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
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- Galynska, Marta (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Persson, Petter (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2013-07-31
- 2013
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608. ; 113:24, s. 2611-2620
- Relaterad länk:
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http://dx.doi.org/10...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- nano-TiO2
- DFT
- polymorphism
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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