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

Author:

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.

Abstract

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.

Publisher

Vasyl Stefanyk Precarpathian National University

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science

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