Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces
Popular Abstract in English Nanotechnology is a quickly developing field, which applies objects of extremely small sizes to novel technological applications. These objects, so-called nanomaterials, have at least one dimension measured in nanometers, 10-9 meters. Nanoparticles are of interest to chemists due to their distinct properties, which differ significantly from the bulk material. This uniquTitanium dioxide and related oxide materials have been investigated using density functional theory calculations. Nanocrystalline particles were modelled by a finite cluster approach. The studies focus on the characterization of structural and electronic properties of TiO2 and related group-IV materials (SiO2, GeO2, SnO2), as well as, interactions on their surfaces. A set of bare cluster models o