Model interpretation of properties of material composed by nanocrystalline cellulose and silicon nanoparticles

Results of the simulation experiment that specify possibility of silicon particles’ localization close to cellulose molecules are presented. These results confirm our hypothesis of stabilizing luminescence properties for synthesized nanocomposite as a result of steady hydrogen passivation of silicon nanoparticles in contact with cellulose molecules. Since silicon clusters with dimensions from 2 to 3 nm cause visible photoluminescence of materials (with maximum near 1,85 eV), nanocrystalline cellulose acts as a dielectric matrix that stabilizes luminescent properties of silicon particles including exposure of active gaseous oxidants.