Kravtsova D. Electron structures, physical and chemical properties of meta- and nanomaterials

The dissertation is devoted to the study of the electron structures, physical and chemical properties of actual meta- and nanomaterials. Methods of density functional theory and pseudopotential from the first principles have been used. It has been determined that a photon crystals composed of fibers of a porous GaAs or fibers of graphene-SiO2 form narrow-gap band crystals. Oscillations of the band gap from the distance between the fibers have been recorded. It has been quantified that photonic crystal composed of fibers of graphene-SiO2 is sensitive to the direction of the perturbing electromagnetic field. It has been discovered that the electron band gap of the opal photonic crystal based on TiO2-rutile is independent of the shape of the nanoparticle, but dependent only from the period of their laying in the metastructure space. The photonic crystal composed of TiO2-anatase nanoparticles does not change the dielectric properties when changing the laying period or when changing the direction of the perturbing electromagnetic field. The peculiarities in the spatial distribution of electronic density in island films of Ni, Cu and Ni0,8Fe0,2, which explain the appearance of the capacitive conductivity in the experiment, have been recorded. The oscillation of the band gap in the electronic spectrum of Ni0,8Fe0,2, Ni, Cu island films with an increase in the distance between the islands has been recorder. The energy reliefs of the motion of the atom of the vapor phase to the growing film of the AlGaN solid solution have been calculated. The influence of GaN nanofilm substrate on the growth of the AlGaN film has been analyzed. The organization of the electronic structure of higher ground and lower excited states for 1-6 atomic nanoclusters of transition metals Cu, Ni, Co, their oxides and silicides has been represented. It has been shown that the inclusion of acceptor Si atoms in Cu, Ni, Co clusters reduces the energy of the excited state. The hardness of diamond nanoclusters, cubic BN and their composite has been determined. The mechanism of their high hardness due to the formation of orientation defect has been explained.