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Information × Registration Number 0217U007281, 0116U008124 , R & D reports Title Theoretical study of properties of paramagnetic color centers in nano-silicon carbide with quantum chemical methods. popup.stage_title Head Lusanov Anatoliy Vitaliyovich, Registration Date 26-12-2017 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2 A program code is created to build idealized nanocluster structures of the main SiC structural polytypes. It is proposed a characterization of different carborundum polytypes by means of the electron-topological curvature index from previous works of the authors. Optimized atomic nano-SiC structures both with and without vacancies are obtained with semiempirical quantum-chemical methods. The frontier molecular ornbitals are analyzed along with the related spin properties. It is found that calculations for SiC nanoclusters of idealized geometry may lead to erroneous conclusions on orbital and spin effects. It is shown that semiempirical quantum chemistry methods within the standard unrestricted Hartree-Fock approximation are incapable to give a resonable description of spin properties of nano-SiC with defects, limiting itself just to satisfiable geometric parameters. At the same time, the simplest ab initio methods provide a quite correct description of the spin distribution and related properties. Product Description popup.authors Баумер В'ячеслав Миколайович Жикол Олег Анатолійович Омельченко Ірина Володимирівна Теплицька Тетяна Сергіївна popup.nrat_date 2020-04-02 Close