The work is devoted to the complex theoretical and experimental study of the morphological, structural, optical and sensory properties of metal oxide nanopowders.Molecular dynamics has been used to perform mathematical modeling of the condensation and formation processes of ZnO nanoclusters in a chemically active envirement, and to determine the size, shape, structure, number of obtained nanoparticles from the cooling rate of the system, and the initial configuration of the system (gas pressure). Optimal initial conditions were established for the formation of stable ZnO nanoclusters. During the analysis it was found, that the main scenario, during the transition to a lower cooling rates, become coalescence of nanoparticles, and obtained nanoclusters mainly are formed in three structural phases - amorphous, hexagonal wurtzite and cubic zincblende.Physical and mathematical modeling of the processes of oxidation of Zn nanoclusters in the oxygen environment and the formation of «core-shell» structures by molecular dynamics have been carried out. The dependences of the structure and shape of the obtained nanoclusters on the initial temperatures of the system, the gas concentration and the sizes of the Zn nanoclusters have been established. And, also, the thickness and density of the oxide layer of Zn-ZnO nanoclusters were analyzed depending on the initial system temperatures, gas concentration, and the size of Zn nanoclusters. The regularities of the thickness and density of the oxide layer of Zn-ZnO nanoclusters on the initial temperatures of the system, the gas concentration and the size of Zn nanoclusters were revealed.The peculiarities of the photoluminescent properties of ZnO nanopowder doped with noble metals in different gas environments for use in gas sensors have been studied. Physicochemical regularities of adsorption processes on the surface of ZnO nanopowder were investigated. The peculiarities of the photoluminescent properties of the nanopowder ZnO, TiO2, SnO2, WO3 nanopowder, incl. laser-modified and surface-doped Au, Ag, Pt, Ni, Cu, Sn impurities in gases O2, N2, H2, CO, CO2 and it was found that there is a growth in sensory sensitivity to gases. Also, physicochemical regularities of formation of adsorption surface electronic states in initial and doped nanopowders during adsorption of gases have been studied. Established the tendency to reduce the adsorption ability ZnO nanopowders with decreasing size nanogranules to 40-60 nm.A change of ambient gas composition leads to a rather significant change in the intensity of the photoluminescence spectrum and its deformation. The most significant changes in the photoluminescent spectrum were observed for mixed ZnO/TiO2 nanopowders. This obviously is the result of a redistribution of existing centers of luminescence and the appearance of new adsorption centers of luminescence on the surface of nanopowders. The nature of the gas-sensing properties of nanopowder metal oxides (adsorption capacity, speed, sensitivity, selectivity) is revealed, and the design and optimal materials for the construction of a recording multicomponent matrix (3 x 3) are selected.
