Glass Physics and Chemistry

, Volume 33, Issue 1, pp 86–95

Molecular dynamics simulation of the physicochemical properties of silicon nanoparticles containing 73 atoms


  • A. E. Galashev
    • Institute of Thermal Physics, Ural DivisionRussian Academy of Sciences
  • V. A. Polukhin
    • Institute of Metallurgy, Ural DivisionRussian Academy of Sciences
  • I. A. Izmodenov
    • Institute of Industrial Ecology, Ural DivisionRussian Academy of Sciences
  • O. R. Rakhmanova
    • Institute of Industrial Ecology, Ural DivisionRussian Academy of Sciences

DOI: 10.1134/S1087659607010130

Cite this article as:
Galashev, A.E., Polukhin, V.A., Izmodenov, I.A. et al. Glass Phys Chem (2007) 33: 86. doi:10.1134/S1087659607010130


The physicochemical properties of 73-atom silicon nanoparticles that have a crystal structure, a random atomic packing, and a packing formed by inserting a 13-atom icosahedron into a 60-atom fullerene are investigated using the molecular dynamics method. Analysis of the behavior of the internal energy, the radial distribution function, the distribution of bond angles, and the specific heat at a constant pressure Cp in the temperature range 10–1710 K indicates that a crystalline nanoparticle undergoes melting at a temperature of 710 K and that the structural transformations occurring in particles with an irregular atomic packing exhibit specific features. It is demonstrated that the temperature dependence of the self-diffusion coefficient follows a linear behavior. Local deviations from the linear behavior are most pronounced for the crystalline nanoparticle.

Download to read the full article text

Copyright information

© Pleiades Publishing, Ltd. 2007