Structural properties of silica surface: A classical molecular dynamics study

The structural properties of silica's free surface affect a number of phenomena, such as surface catalysis or the deposition of metallic films, In this work we present a study on the structure of the silica surface based on molecular dynamics simulations. We have computed the bond-angle and bond-length distribution functions at different surface penetrations, as well as surface defect properties. All these features are affected by the Si/O ratio in the surface legion which differs from the interior.