DFT study reveals key factors transforming epoxy to ether bridge in graphene quantum dots, affecting binding energy and band gap.
In this work, the transformation of the epoxy functional group into an ether bridge in graphene quantum dots (GQDs) is investigated. Metastable configurations of GQDs were studied to minimize the influence of thermal activation. The key factors initiating the transformation were identified, and the contribution of the ether bridge to the changes in binding energy and band gap of GQDs was determined.
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Romanov et al. (2025) studied this question.
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