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Information × Registration Number 0212U006782, 0111U006845 , R & D reports Title Theoretical prognostication of structure and properties of carbon nanotrubok and functional materials popup.stage_title Head Korcun Aleksandr, Registration Date 10-07-2012 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of investigation: carbon nanotubes (CNTs) with the zigzag (26,0) and armchair (15,15) topologies, CNTs with the zigzag (26,0) and armchair (15,15) topologies and with the lithium cation inside; anthracene, pyrene, phenanthrene, fulvene, polyacenes and polyenes molecules. Scope of the work: development and testing of quantum-chemical calculation methods of electronic structure and properties of the conducting and semiconducting nanotubes, which can equally be applied as well for pure as for the functionalized nanotubes with an arbitrary topology and length. Methods of investigation: the Free Energy Functional in the framework of the plane wave pseudopotential Density Functional Theory with the taking into account the dispersion corrections; the local coupled clusters method with the using of covalently unbounded ethylenes. The electronic structure calculations of the achiral carbon nanotubes in the framework of the plane-wave pseudopotential Density Functional Theory have been done in the work. The correctness of the current method is demonstrated on the example of two single-walled carbon nanotubes with the zigzag (26.0) and armchair (15.15) topologies. Calculated the Fermi-Dirac distribution functions as well as the values of the electronic entropy are in agreement with the conductivity character of the nanotubes. Within the insertion of lithium cation in the CNTs dependences of the energetical and electronic properties of the objects depending on the ion position were identified. The obtained results can be used for improvement of the lithium-ion batteries and supercapacitors. In the work the impossibility of adequate calculations of nonlinear optical properties of polymer molecules in the framework of general quantum chemical methods also demonstrates. The importance of the fine taking into account of electron correlations to describe the full set of optical characteristics as well as the availability of the wavefunction of the Coupled Clusters Theory have been shown. Product Description popup.authors Іванов В. Захаров А. Калугін О. Корсун О. Краснянчин Я. popup.nrat_date 2020-04-02 Close