Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO)n (n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.
Gas sensing properties of metal oxide nanopowders (ZnO, TiO2, WO3, SnO2) with average diameters of 40–60 nm were analyzed by room-temperature photoluminescence spectroscopy. The influence of gas environment (O2, N2, H2, CO, CO2) on the emission intensity was investigated for metal oxide nanopowders with surface doped by impurities (Pt, Ag, Au, Sn, Ni or Cu). Established physicochemical regularities of modification of surface electronic states of initial and doped nanopowders during gas adsorption. The nature of metal oxide nanopowder gas-sensing properties (adsorption capacity, sensitivity, selectivity) has been established and the design and optimal materials for the construction of the multi-component sensing matrix have been selected.
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