Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
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 cl
