Abstract
Synthesis and spectral (infrared, Raman and inelastic neutron scattering) examination of SiO thin film, powder and products of their oxidation are reported. Processes of SiO formation and interaction with small species, occurring in gas phase, have been simulated in molecular approach by PM3 quantum chemical (QC) method. The QC-simulated model of the SiO nanoparticle was used as a basic model to QC simulate the interaction of SiO molecules and nanoparticle with O2, CO and H2O in the cluster approach. Structures of nanoparticles, resulting from such interaction, and their vibrational spectra have been QC simulated. Inverted vibrational problems have been solved in each case in order to verify the QC-evaluated models. Mechanism of the SiO high-temperature oxidation in gas phase is proposed and discussed. QC-evaluated models and complete range of corresponding theoretical and experimental vibration spectra represent molecular interactions with the nanoparticles of SiO and related changes in spectral characteristics.
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