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
A. E. Galashev
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.