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Главная » Статьи » 2011 » Rus J Phys Chem A

Modeling the Infrared and Raman Spectra of Silicon Dioxide Clusters Absorbing Water

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

—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–1ω ≤ 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.

Категория: Rus J Phys Chem A | Добавил: watercluster (20.06.2011)
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