350 rub
Journal Nonlinear World №12 for 2013 г.
Article in number:
The correspondence between IR spectra of valence Si-H vibrations and structure of the (SiH)X groups, Х = 1 - 3, in the cages of microcrystalline hydrogenated silicon
Keywords: microcrystalline hydrogenated silicon DFT void stability IR spectra (SiH)Xgroups
Authors:
А. V. Larin - Leading Research Scientist, Department of Chemistry, Lomonosov Moscow State University. E-mail: nasgo@yandex.ru, 916-486-4660
A. A. Rybakov - Junior Research Scientist, Department of Chemistry, Lomonosov Moscow State University. E-mail: rybakovy@gmail.com
Abstract:
On the basis of density functional theory (PBE/PAW) with periodic boundary conditions it was shown that the formation of the stable (SiH)Xgroups, Х = 1 - 3, in the cages of microcrystalline hydrogenated silicon (MHS) is the consequence of the MHS structure. New interpretation of the IR spectra of valence Si-H vibrations is suggested while the (SiH)X contribution was earlier neglected therein.
Pages: 877-881
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