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
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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