Russian Journal of Physical Chemistry B, 2012, Vol. 6, No. 3, pp. 441–447. Original Russian Text © A.E. Galashev, 2012, published in Khimicheskaya Fizika, 2012, Vol. 31, No. 5, pp. 65–72.

A Computer Study of the Raman Spectra of the (GaN)129, (SiO2)86, and (GaN)54(SiO2)50 Nanoparticles

A. E. Galashev

Abstract—The Raman spectra of the (GaN)129, (SiO2)86, and (GaN)54(SiO2)50 nanoparticles were calculated using the molecular dynamics method. The spectrum of (SiO2)86 had three broad bands only, whereas the Raman spectrum of (GaN)129 contained a large number of overlapping bands. The form of the Raman spectrum of (GaN)54(SiO2)50 was determined by the arrangement of the GaN and SiO2 components in it. The nanoparticle with a GaN nucleus had a continuous fairly smooth spectrum over the frequency range 0 ≤ ω ≤ 600 cm–1, whereas the spectrum of the nanoparticle with a SiO2 nucleus contained well defined bands caused by vibrations of groups of atoms of different kinds and atoms of the same kind.

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