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Information × Registration Number 0216U001284, 0113U002426 , R & D reports Title Modeling and creation nanokoyyahativ for pharmacectical popup.stage_title Head V'unik I., Registration Date 03-02-2016 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of investigation: functionalized carbon nanotubes (CNT), gold (AuNPs) and silver (AgNPs) nanoparticle and their solutions, supramolecular complexes on the basis of d-and f-metals.The aim of this work is search, forecasting and creation of the supramolecular complexes having the directed action on separate bodies and fabrics with the substances which have the corresponding therapeutic effect. Methods of investigation: quantum and classical molecular dynamics (MD) simulation, spectrophotometry, liquid chromatography, spectroscopy of a proton magnetic resonance, X-ray diffraction analysis. With use of functional of free energy of electrons within the pseudo-potential plane wave density functional theory modelling the electronic properties of CNT and CNT functionalized by cations have been performed for the first time. Different dependences of energetic and electronic properties for semiconductor and conducting CNT with a lithium cation inside were predicted. It was established for the first time that introduction of a cation into the center of semiconducting CNT with topology zigzag (26,0) leads to appearance of hole conductivity in CNT framework due to acceptor MO of lithium. Product Description popup.authors Агєєнко В. В'юник І. Калугін О. Кириченко О. Коваленко С. Корсун О. Рябчунова А. Шитєєва Н. popup.nrat_date 2020-04-02 Close