Computer Simulation of Adsorption of Fullerene on Graphene
Ulukmuradov A. Yadgarov I. Stelmakh V. Umarov F.
2021Sumy State University
Journal of Nano- and Electronic Physics
2021#13Issue 202025-1 - 02025-5 pp.
In the present work, the adsorption of fullerene C60onto the surface and edges of defect-free graphene was studied by computer simulation within the framework of classical molecular dynamics. The computer model of single defect-free fullerene C60was built by the energy minimization method using the secondgeneration Brenner potential (REBO), and the cohesive energy of each carbon atom in fullerene was determined. For consideration of fullerene adsorption on the graphene surface, a computer model of infinite defect- free graphene was obtained by the same method with a glance of periodic conditions for boundary atoms. For fullerene adsorption on graphene edges to be considered, a computer model of defect-free nanographene was constructed. It was obtained that fullerene C60adsorption on the graphene surface can be realized by different ways. The geometrical characteristics of fullerene C60adsorbed on the graphene surface were obtained. It was established that fullerene is better adsorbed on the armchair edge of nano-graphene and worse on the corner atom of nano-graphene. The binding energy for adsorption on the nano-graphene edge can be almost twice as large as the highest binding energy of adsorption on the graphene surface, and stronger deformation of the fullerene shape is observed.
Adsorption , Binding energy , Brenner potential , FORTRAN , Fullerene , Graphene
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Arifov Institute of Ion-Plasma and Laser Technologies, Uzbekistan Academy of Sciences, Tashkent, Uzbekistan
Kazakh-British Technical University, Almaty, Kazakhstan
Arifov Institute of Ion-Plasma and Laser Technologies
Kazakh-British Technical University
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