Structure and interconversion of oxygen-vacancy-related defects on amorphous silica

Atomic structure and structural stability of neutral oxygen vacancies on amorphous silica are investigated using combined Monte Carlo and density functional calculations. We find that, unlike their bulk counterparts, the Si-Si dimer configuration of surface oxygen vacancies is likely to be unstable due to the high tensile strains induced, thereby undergoing thermally activated transformation with a moderate barrier into other stable configurations including dicoordinated silicon, silanone, or a subsurface Si-Si dimer, depending on the local surface structure. Pathways for the interconversion between these oxygen-vacancy-related defects are presented with a discussion of their viability.