Abstract
A modified extended Hückel molecular orbital (EHMO) method, which includes core–core repulsion terms, was used to study the silane adsorption on SiO 2 surfaces. The SiO 2 treated at 300°C was chemically modified with an alcoxysilane, phenyltriethoxysilane (PTES). Therefore, we study the possible adsorption of PTES on two planes (with isolated and geminal silanols) and the possible species formed once the reaction with a SiO 2 surface is finished. Starting from this analysis, it is possible to evaluate the PTES selectivity to the different anchoring points on the SiO 2 surface.
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