Computer Assisted Study of Silver Absorption by Porous Silicon Dioxide Nanoparticles
A. E. Galashev and V. A. Polukhin
Abstract—The absorption of silver atoms by porous silicon dioxide particles is studied by the molecular dynamics method. Upon the absorption of silver atoms, (SiO2)50 nanoparticles do not increase their volume. A particle is divided into two unequal parts by an island shell formed from SiO2 structural units, which causes anisotropy in the electrical and thermal conductivity of the nanocomposite. IR absorption and emission spectra, Raman spectra, as well as the number of electrons active with respect to IR radiation are calculated. The calculated absorption spectra show the mode corresponding to the stretching vibrations of Si–O surface groups. The addition of silver atoms to nanoparticles can enhance significantly the power of heat radiation emission.
