Computer Simulation of Adsorption of Fullerene on Graphene

Authors Abror Ulukmuradov1, Ishmumin Yadgarov1, Vasiliy Stelmakh1, Farid Umarov2

1Arifov Institute of Ion-Plasma and Laser Technologies, Uzbekistan Academy of Sciences, Tashkent, Uzbekistan

2Kazakh-British Technical University, Almaty, Kazakhstan

Issue Volume 13, Year 2021, Number 2
Dates Received 14 January 2021; revised manuscript received 15 April 2021; published online 20 April 2021
Citation Abror Ulukmuradov, Ishmumin Yadgarov, et al., J. Nano- Electron. Phys. 13 No 2, 02025 (2021)
PACS Number(s) 34.50. – s, 68.49.Sf
Keywords Fullerene (4) , Graphene (23) , Adsorption (9) , Binding energy (7) , Brenner potential, FORTRAN.

In the present work, the adsorption of fullerene C60 onto 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 C60 was built by the energy minimization method using the second-generation 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 nano-graphene was constructed. It was obtained that fullerene C60 adsorption on the graphene surface can be realized by different ways. The geometrical characteristics of fullerene C60 adsorbed 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.

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