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.