Quantum-chemical studies of the interaction of partially oxidized graphene-like planes with each other

• Published in: Fìzika ì hìmìâ tverdogo tìla (Online) Vol. 24; no. 2; pp. 269 - 277
• Main Authors: Hrebelna, Y.V., Demianenko, E.M., Terets, M.I., Sementsov, Y.I., Lobanov, V.V., Grebenyuk, A.G., Kuts, V.S., Zhuravskyi, S.V., Khora, O.V., Kartel, M.T.
• Format: Journal Article
• Language: English
• Published: Vasyl Stefanyk Precarpathian National University 01-01-2023
• Subjects: chemical reaction; cluster approximation; coronene; density functional theory method; oxidized graphene-like planes; pirene
• ISSN: 1729-4428; 2309-8589
• DOI: 10.15330/pcss.24.2.269-277

Using the methods of quantum chemistry, the energy effects of the interaction of partially oxidized graphene-like planes with each other and the effect on this characteristic of the nature of the functional groups present in the oxidized graphene-like planes, as well as the dimensions of the graphene-like planes themselves, were clarified. It was established that the reaction between the hydroxyl and aldehyde groups of two interacting graphene-like planes is the most thermodynamically probable, regardless of the dimensions of the graphene-like planes. The reaction between two carboxyl groups of different graphene-like planes is the least thermodynamically probable. To create nanocomposites by interacting graphene-like planes with each other, it is necessary that the graphene-like planes contain hydroxyl and aldehyde groups.