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Published online by Cambridge University Press: 01 February 2011
Changes of the electron properties of surface atoms of silicon dioxide film caused by the adsorption of donor-type gas-phase molecules (H2O, O2, NH3, HF) were modeled with the help of semiempirical methods and molecular mechanics. It was shown that the adsorption capacity and reactivity of the layers depend on the Si-O-Si bond angle. The results of calculations are in good agreement with the experimental data and confirm our hypothesis concerning the rearrangement of the surface layer stimulated by the adsorbed molecule.