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 fil ms, In this work we present a study on the structure of the silica sur face based on molecular dynamics simulations. We have computed the bon d-angle and bond-length distribution functions at different surface pe netrations, as well as surface defect properties. All these features a re affected by the Si/O ratio in the surface legion which differs from the interior. (C) 1997 Elsevier Science B.V.