Effects of charge transfer on a-SiO(sub 2) surface structure: A molecular dynamics study

The effects of charge transfer between atoms on an amorphous SiO(sub 2), surface were studied by comparing a model with fixed charge (FQ) and a model that takes into consideration charge transfer by the charge equilibrium (QEq) method. The results suggest that consideration of the charge transfer is essential to reproduce the defect structure of the silica glass surface.