Transformation of the Epoxy Group into an Ether Bridge in Graphene Quantum Dots: A DFT Study

In the present work, the breaking of C–C bonds with the formation of an ether bridge upon attachment of an epoxy functional group to graphene quantum dots (GQDs) has been investigated. It is shown that this process allows minimizing local strain, preserving partial delocalization of π-bonds, and preventing a significant reduction in the band gap width. It is established that the formation of an ether bridge occurs in cases where it contributes to maintaining high GQD stability and represents a mechanism of structural relaxation during functionalization.