Computer Study of the Spectral Characteristics and Structures of (GaN)₅₄(SiO2)₅₀ Nanoparticles

Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques, 2013, Vol. 7, No. 4, pp. 788–796. © Pleiades Publishing, Ltd., 2013.

Original Russian Text © A.E. Galashev, 2013, published in Poverkhnost’. Rentgenovskie, Sinkhrotronnye i Neitronnye Issledovaniya, 2013, No. 8, pp. 90–99.

A. E. Galashev

Abstract—The dielectric, structural, and kinetic properties of (GaN)₅₄(SiO₂)₅₀ nanoparticles of the following two types are studied using the method of molecular dynamics: particles of GaN covered by a SiO₂ layer and particles of  SiO₂ with a GaN layer deposited onto it. The absorption and reflection spectra of these nanoparticles are considerably different in the respective frequency ranges 0 ≤ ω ≤ 1500 cm^–1 and ω > 700 cm^–1. The single-centered functions of the radial distribution of the nanoparticles differ in their peak positions and intensities, including the “tail” part for r > 0.9 nm. The structure of nanoparticles with the SiO₂ nucleus is completely tetrahedral, while the nearest six-atom environment is dominant in the structure of a particle with the GaN nucleus. The mobility of gallium atoms in the nanoparticles is lower by two orders than that of other elements constituting them.

/2013/SUIN788.pdf