Visn. Nac. Akad. Nauk Ukr. 2016. (1): 98-106

M.I. Terebinska
Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Kyiv

According to the materials of scientific report at the meeting of the Presidium of NAS of Ukraine October 21, 2015

The structural and energetic parameters for adsorption complexes O2, H2O and atomic germanium on clear structured Si(001) face were calculated using the modern quantum chemical method (DFT). The results of theoretical calculations are in the good agreement with experimental data, so there is evidence that geometrical parameters, which can not be established empirically, are correctly reproduced by quantum chemical methods.
Keywords: density functional theory, adsorption complexes, molecular oxygen, quantum dot, atomic germanium.


Language of article: ukrainian


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