Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques

, Volume 7, Issue 4, pp 788-796

First online:

Computer study of the spectral characteristics and structures of (GaN)54(SiO2)50 nanoparticles

  • A. E. GalashevAffiliated withInstitute of Industrial Ecology, Ural Branch, Russian Academy of Sciences Email author 

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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 nano-particles 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.