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Information × Registration Number 0218U006157, 0113U001895 , R & D reports Title Simulation of equilibrium and non-equilibrium processes that occur during chemical modification of nanoparticle systems of different nature, exposed to electromagnetic radiation, and the development of new methods of production and study of the properties of nanoscale objects formed on the surface of crystalline solids popup.stage_title Head Lobanov Viсtor Victorovich, Registration Date 26-03-2018 Organization Institute of Surface Chemistry of the National Academy of Sciences of Ukraine popup.description2 Performed calculations (TFG, B3LYP, 6-31 G **) of the density of the insular energy levels in the Si96H84 • Ge2 adsorption complexes under different mutual positions of the germanium atoms in the surface layer and the results of comparing them with a similar spectrum of the Ge2 molecule have made it possible to draw conclusions: - atomic orbitals are fully filled, the germanium atom supports take part in the formation of internal molecular orbitals, which causes the high binding energy of the surface dimer Ge = Ge; for Si96H84 • Ge2 clusters with one germanium atom introduced in a crystalline silicon substrate, the chemical displacement of the components of the Ge () positive line corresponds to an increase in the binding energy of the corresponding electrons compared to the cluster containing the surface dimer Ge-Ge <. For a cluster with two germanium atoms in the substrate, the chemical shift is negative. Product Description popup.authors В.В. Лобанов Гічан О.І. Гаврилюк О.О. Гребенюк А.Г. Дацюк А.М. Демяненко Є.М. Козирєв Ю.М. Корочкова Т.Є. Кравченко А.А. Розенбаум В.М. Семчук О.Ю. Теребінська М.І. Ткачук О.І. Філоненко О.В. Цендра О.М. Шкільов В.П. popup.nrat_date 2020-04-02 Close