Oxidation fracturing of the graphitic BN sheet

Graphitic BN sheets with well-defined structure are promising candidate materials for future applications in nanoelectronics and molecular devices. The local oxidation is regarded as an effective means to produce a regular nanostructure. However, the underlying fracturing mechanism of such system is unclear. Here we aim to resolve this issue by the ab initio method. we predict the equilibrium configuration and the oxidative cutting process by introducing an epoxy-like chain and an added oxygen atom placed nearby, respectively. The results show that the intermediate epoxy-like pair can be eventually broken up after a key structure formation of B₃O during the oxidative processes.