Predicting facile epoxidation of the diamond (100) surface by dioxiranes and subsequent ring-opening reactions with nucleophiles.

By means of density functional theory coupled with effective cluster models, we have theoretically predicted the viability of epoxidation of the diamond (100) surface by organic dioxiranes. In addition, subsequent ring-opening reactions of the as-formed epoxide surface species with some nucleophiles, including water, ammonia, and alcohol, have also been explored. The facile epoxidation of diamond (100) by dioxiranes presents a new alternative for oxidation of the diamond (100) surface. More importantly, the as-formed epoxide-like surface species would be a useful springboard for further functionalizations of the diamond surface given the well-known abundant chemistry of organic epoxides. Therefore, this approach provides another new route to chemical functionalization of the diamond surface, which is potentially useful for leading to the improvement of diamond behavior and constructing new hybrid diamond-based materials for wide potential applications in many fields. In perspective, implications for other theoretical work are also discussed.