Adsorption processes on the surface of crystalline silicon: quantum chemical approach
According to the materials of scientific report at the meeting of the Presidium of NAS of Ukraine October 21, 2015
DOI:
https://doi.org/10.15407/visn2016.01.098Keywords:
density functional theory, adsorption complexes, molecular oxygen, quantum dot, atomic germaniumAbstract
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.
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