COMPUTER SIMULATION OF ADSORPTION OF C60 FULLERENE MOLECULE ON RECONSTRUCTED Si(100) SURFACE
Urolov I.Z. Umarov F.F. Yadgarov I.D. Rakhmanov G.T. Jabborov K.I.
1 June 2024V N Karazin Kharkiv National University
East European Journal of Physics
2024#2024Issue 2256 - 262 pp.
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.
Adsorption , Atom , Bond length , Brenner potential , Fullerene molecule , Interaction , potential energy , Silicon , Simulation , Surface
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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
National University of Uzbekistan named after Mirzo Ulugbek, Tashkent, 100174, 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
National University of Uzbekistan named after Mirzo Ulugbek
Tashkent University of Information Technologies named after Muhammad al-Khwarizmi
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