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Russian Journal
of Physical Chemistry A, 2011, Vol. 85, No. 6, pp. 955–960. © Pleiades
Publishing, Ltd., 2011. Original Russian Text © A.E. Galashev, O.R. Rakhmanova,
L.A. Zemnukhova, 2011, published in Zhurnal Fizicheskoi Khimii, 2011, Vol. 85,
No. 6, pp. 1050–1056.
Modeling the
Infrared and Raman Spectra of Silicon Dioxide Clusters Absorbing Water
A. E. Galashev, O. R.
Rakhmanova, and L. A. Zemnukhova
Abstract—The effect of
absorbed water on the dielectric properties of silicon dioxide nanoparticles is
studied by the molecular dynamic method. It is demonstrated using the model of
flexible molecules that increasing the number of water molecules in the (SiO2)50
cluster to 40 results in an enhancement of absorption of infrared radiation
over the frequency range 0 cm–1 ≤ ω ≤ 1000 cm–1. It is
ascertained that the absorption of water molecules by the (SiO2)50
cluster considerably alters the shape of Raman spectra of light, smoothing all
the peaks after the first one, and that water molecules are concentrated near
the cluster surface formed by SiO2 structural units.
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