Colloid Journal, 2010, Vol. 72, No. 6, pp. 771–779. © Pleiades Publishing, Ltd., 2010. Original Russian Text © A.E. Galashev, O.R. Rakhmanova, A.A. Borisikhin, 2010, published in Kolloidnyi Zhurnal, 2010, Vol. 72, No. 6, pp. 762–770.

IR Absorption and Raman Spectra of Silicon Dioxide Nanoparticles in the Presence of Water: Computer Experiment

 A. E. Galashev, O. R. Rakhmanova, and A. A. Borisikhin

 Abstract—Interactions of (SiO₂)₅₀ clusters with 10, 20, 30, or 40 water molecules are studied by molecular dynamics method. Flat SiO₂ nanoparticle covered with a water layer is formed after the inclusion of water molecules into the cluster. As a rule, the integral intensity of IR and Raman spectra lowers after the absorption of H₂O molecules by the cluster. The power of IR radiation emitted by the cluster increases nonmonotonically with the addition of water molecules to the cluster. The absorption of water molecules by the cluster leads to a significant increase in the absorption coefficient and only a slight increase in the refractive index. The number of electrons participating in the interaction with electromagnetic radiation increases with the