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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


А. V. Larin – Leading Research Scientist, Department of Chemistry, Lomonosov Moscow State University. E-mail:, 916-486-4660
A. A. Rybakov – Junior Research Scientist, Department of Chemistry, Lomonosov Moscow State University. E-mail:

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.

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