Cover Image, Volume 113, Issue 24 International Journal of Quantum Chemistry 113
Nanostructured TiO2 is an important material for photoelectrochemical and photocatalytic applications that include dye-sensitized solar cells and water splitting. First principles calculations, using DFT and time-dependent-DFT methods, are carried out by Marta Gałyńska and Petter Persson on page 2611 on a series of stoichiometric model nanoparticle clusters with sizes up to (TiO2)125, and comprising models for all three low-energy forms of titanium dioxide: anatase, rutile, and brookite. Detailed computational information about the size-dependence of cluster stabilities as well as structural and electronic properties provides evidence of emerging bulk properties and polymorphism in the investigated size-regime.
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