Computer Simulation of Adsorption of C60 Fullerene Molecule on Reconstructed Si(100) Surface

  • Ikrom Z. Urolov Institute of Ion-Plasma and Laser Technologies named after U.A. Arifov, Uzbekistan Academy Sciences, Tashkent, Uzbekistan; National University of Uzbekistan named after Mirzo Ulugbek, Tashkent, Uzbekistan
  • Farid F. Umarov Kazakh-British Technical University, Almaty, Kazakhstan
  • Ishmumin D. Yadgarov Institute of Ion-Plasma and Laser Technologies named after U.A. Arifov, Uzbekistan Academy Sciences, Tashkent, Uzbekistan https://orcid.org/0000-0002-4808-2258
  • Ganiboy T. Rakhmanov National University of Uzbekistan named after Mirzo Ulugbek, Tashkent, Uzbekistan
  • Khayitmurod I. Jabborov Tashkent University of Information Technologies named after Muhammad al-Khwarizmi, Tashkent, Uzbekistan
DOI: https://doi.org/10.26565/2312-4334-2024-2-25
Keywords: Surface, Fullerene molecule, Adsorption, Silicon, Simulation, Brenner potential, Bond length, Atom, potential energy, Interaction

Abstract

The adsorption of the C60 fullerene molecule has been studied in various configurations on a reconstructed Si(100) silicon surface. Among fullerenes, fullerene C60 is of particular importance since it has the most stable form and consists of 60 carbon atoms. Monocrystalline silicon has the diamond structure, the size of its crystal lattice is 5.43 Å. The MD-simulation calculations have been performed using the open source LAMMPS MD-simulator software package and the Nanotube Modeler computer program. The Tersoff interatomic potential has been used to determine the interactions between the Si-Si, C-C and Si-C atoms. The adsorption energy of the C60 molecule on the reconstructed Si(100) surface, the bond lengths and the number of bonds formed depend on the adsorption geometry, i.e. at what point on the substrate the molecule is adsorbed and in what configuration.

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Published
2024-06-01
Cited
How to Cite
Urolov, I. Z., Umarov, F. F., Yadgarov, I. D., Rakhmanov, G. T., & Jabborov, K. I. (2024). Computer Simulation of Adsorption of C60 Fullerene Molecule on Reconstructed Si(100) Surface. East European Journal of Physics, (2), 256-262. https://doi.org/10.26565/2312-4334-2024-2-25
Issue
No. 2 (2024): East European Journal of Physics
Section
Original Papers

Copyright (c) 2024 Ikrom Z. Urolov, Farid F. Umarov, Ishmumin D. Yadgarov, Ganiboy T. Rakhmanov, Khayitmurod I. Jabborov

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