Work

Application of Clar’s Rule for Assessing the Effect of an Epoxy Group on the Stability and Energy Gap of Graphene Quantum Dots: A Coronene-Based DFT Study

Year: 2025

Type: article

Abstract: In this work, Clar's rule was used to predict stability and band gap changes in graphene quantum dots (GQDs) upon epoxy group attachment at various positions, using coronene as an example. To assess this approach, quantum-chemical calculations were performed within density functional theory (DFT). Clar's rule enables highly accurate prediction of the most reactive GQD sites and band gap changes. The results may be particularly valuable in studying GQDs of different sizes.

Source: Chemistry

DOI: 10.3390/chemistry7060183

Authors: Dmitry Romanov, Igor Ershov, Anatoly Lavrentyev

Institution: Don State Technical University

Language: English

Topic: Graphene research and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,172

Funder: Russian Science Foundation