Computational Chemistry Open Access Articles
Local, hybrid, and constrained DFT are used to explore the potential of grapheme and grapheme quantum dots for photosensitizing titanium clusters. The electronic structure and excitation energies of the bare clusters and composite material are found to vary largely in dependence on the size of the respective constituents. In addition to redâ€shifted absorption, also a spatial separation of photo excited charge carriers is predicted to contribute to enhanced photo catalysis in specific cases. Photo catalysis is a promising technology to surmount
environmental problems and also provide a renewable and sustainable energy resource. Among the different types of photo catalytic materials, namely TiO2, ZnO, CdS, CdSe, MgO, α â€Fe2O3, and WO3 titanium dioxide draws considerable interest because of its excellent photo activity, high oxidation potential, non-toxicity, earth abundance, and longâ€standing physical and chemical stability. Altogether cases, the pc time and other resources (such as
memory and disk space) increase rapidly with the dimensions of the system being studied. Those systems are often one molecule, a gaggle of molecules, or a solid. Computational
chemistry methods range from very approximate to highly accurate; the latter are usually feasible for little systems only. Initially methods are based entirely on quantum
physics and basic physical constants. Both initially and semi-empirical approaches involve approximations. These range from simplified sorts of the first-principles equations that are easier or faster to unravel , to approximations limiting the dimensions of the system In practice, however, it's impossible to eliminate all approximations, and residual error inevitably remains. The goal of computational
chemistry is to attenuate this residual error while keeping the calculations tractable.
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