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Information × Registration Number 0309U007017, 0107U000656 , R & D reports Title Nano- and microdimensional materials : new approaches to design simulation and synthesis popup.stage_title Дослідження та прогнозування фізичних і хімічних властивостей нано- і мікророзмірних матеріалів Head Korobov Oleksandr, Registration Date 21-01-2009 Organization Kharkov Natuional university named after V.N.Karazin popup.description2 Object of study: factors that determine the morphology, topography and energetic inhomogeneity of hybrid sol-gel materials. Aim: to develop methods for exploring the influence of conditions of the sol-gel synthesis on the properties of obtained hybrid materials; to elaborate computational methods for examining the electronic structure of nanosystems with different topology. Methods: methods of sol-gel synthesis; methods of physico-chemical analysis; electron microscopy; methods of quantum chemistry. Results and novelty: new organo-silica hybrid materials with grafted diphenylcarbazone are obtained using sol-gel synthetic methods; factors have been established that enhance the cohesion of this indicator with the matrix; the stability of the indicator with respect to washout has been examined in different media; the obtained indicator is shown to be promising for determining metal ions Cd(II) and Pb(II); quantum chemical computations have been accomplished for nanotubes with (n,0) topology and the alternation of (hyper)polarizability with n have been revealed; method LACCSD have been extended for taking the effect of solvents into account and have been tested for fullerene molecule. Scope of use: the examination of physical-chemical properties and the forecast of material properties; design of new materials. Product Description popup.authors popup.nrat_date 2020-04-02 Close