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Marta Gałyńska and Petter Persson Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters International Journal of Quantum Chemistry 113

Article first published online: 31 JUL 2013 | DOI: 10.1002/qua.24522

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Nanostructured TiO2 is an extensively studied model material, in particular for photoelectrochemical and photocatalytic applications. Quantum chemical cluster calculations provide theoretical insight about emerging polymorphism in nano-TiO2. The set of computed stoichiometric nanoparticle clusters with sizes up to (TiO2)125 and comprising models for all three low-energy forms of titania, that is, anatase, rutile, and brookite, also enable extensive consideration of emerging bulk behavior.

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