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Information × Registration Number 0221U102698, 0120U104248 , R & D reports Title Creation of a sensor system based on nanopowder materials for registration of gas mixtures popup.stage_title Head Popovych Dmytro I., д.ф.-м.н. Registration Date 08-02-2021 Organization Pidstryhach Institute for Applied Problems of Mechanics and Mathematics National Academy of Sciences of Ukraine popup.description2 Research report for research and development project 2020.01/0331 consists of one part: – 29 p., 9 fig., 4 tabl., 30 references; Research object – low-dimensional semiconductor metal oxides and structures based on them obtained by laser reactive technology. Research goal – development of models of formation of nanostructures created using a laser, establishment of physical laws of formation of morphology of growth, structure, physicochemical properties of the obtained materials for the purposes of gas sensors development. Methods: methods of molecular dynamics and density functional theory for research of processes of formation of structure and morphology of growth of nanoparticles of metal oxides and study of processes of adsorption of gas particles on nanogranules. Fluorescence research methods for establishing regularities of formation and nature of luminescence centers of selected nanopowder materials. The nature of adsorption of O2 molecules on ZnO nanoclusters under different initial conditions was established using the molecular dynamics method. The tendencies of distribution of the dependence of the central symmetry parameter on the concentration of oxygen molecules in the system are studied. The character of the adsorption of molecules of different gases on different point defects of zinc oxide nanoclusters has been studied by the method of electron density functional theory. The values of the adsorption energy of molecules, the band gap and charge transfer between the adsorbed molecules and the surface of nanoclusters for each of the defects are obtained and the influence of adsorption on the electronic properties of nanoclusters with point defects of structure are established. The influence of adsorbed molecules on the concentration of majority carriers in the molecule-nanocluster system is established. Product Description popup.authors Bovhyra Rostyslav V Popovych Dmytro I Savka Stepan S Serednytski Andriy S popup.nrat_date 2021-02-08 Close