DFT study reveals ether bridge formation in graphene quantum dots, suggesting enhanced stability and minimized strain.
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.
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Romanov et al. (2025) studied this question.
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