SIMULATION OF INTERACTION PROCESSES OF C20 FULLERENE WITH GRAPHENE
Yadgarov I.D. Umarov F.F. Kosimov A.S. Jabborov K.I. Aminov S.Y.
2023V N Karazin Kharkiv National University
East European Journal of Physics
2023#2023Issue 4226 - 230 pp.
Graphene, a carbon sheet one atom thick, with carbon atoms arranged in a two-dimensional honeycomb configuration, has a number of intriguing properties. Fullerenes are a promising material for creating electro-active elements in solar cells and active layers in thin-film organic transistors. A computer model of the C20 fullerene molecule was constructed using the energy minimization method with the second-generation Brenner potential (REBO). A computer model of infinite defect-free graphene was built, designed to consider the process of adsorption of a C20 fullerene molecule on its surface. To study adsorption process computer models of fullerene and infinite graphene were approached to the required distance with a different set of geometric arrangement of fullerene with respect to the graphene surface. It has been established that the adsorption of fullerene C20 on the surface of graphene can be carried out in three different ways, differing in the number of interacting fullerene and graphene atoms. The binding energies and adsorption lengths for C20 fullerene molecules adsorbed on the graphene surface in different ways are calculated. The way of adsorption corresponding to the highest binding energy and the shortest adsorption length was revealed.
Adsorption , Brenner potential , Fullerene molecule , Graphene , Simulation
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Institute of Ion-Plasma and Laser Technologies named after U.A. Arifov, Uzbekistan Academy Sciences, Tashkent, 100125, Uzbekistan
Kazakh-British Technical University, Almaty, 050000, Kazakhstan
Termez State University, Termez, 190111, Uzbekistan
Tashkent University of Information Technologies named after Muhammad al-Khwarizmi, Tashkent, 100084, Uzbekistan
Institute of Ion-Plasma and Laser Technologies named after U.A. Arifov
Kazakh-British Technical University
Termez State University
Tashkent University of Information Technologies named after Muhammad al-Khwarizmi
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