▎ 摘 要
Atomic fault lines stemming from the linear assembly of epoxy groups are recently proposed to be responsible for the decrease of bulk size of graphitic materials. Yet, the formation of such a line by either the hopping of existing epoxides or the binding with environmental atomic oxygens seems to be infeasible. By employing both finite and periodic graphene models, we uncovered the role of hydroxyl, which is essentially ignored in previous reports, in mediating the epoxy line. It is noteworthy that the intercalation of OH impedes the unzipping of underlying carbons and induces a smoother surface buckling along the epoxy line. The fault line formation would be ascribed to the creation of vacancies when the system temperature elevates.