Abstract
The effects of charge transfer between atoms on an amorphous SiO2 surface were studied by comparing a model with fixed charge (FQ) and a model that takes into consideration charge transfer by the charge equilibration (QEq) method. The QEq surface has more oxygen atoms and denser structures compared to the FQ sample. We found, on the surface of the QEq sample, three-coordinated Si with an O–Si–O bond angle in the range of 109–115°. This structure is similar to that of the experimentally observed E′ center (≡Si⋅). We also found a structure similar to the nonbridging oxygen hole center (≡Si–O⋅), which has been observed experimentally on a silica glass surface. These structures were not observed in the FQ model. The results suggest that consideration of the charge transfer is essential to reproduce the defect structure of the silica glass surface.
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