Bulletin of National University of Uzbekistan: Mathematics and Natural Sciences


In this work, based on the molecular dynamics (MD) method, the adsorption processes of C60 fullerene molecules on the reconstructed defective silicon Si(100) surface with different configurations were simulated in the LAMMPS open package program. Second-order Brenner interatomic potential was used to determine interactions between Si-Si, C-C and Si-C atoms. The interaction of various shaped defect areas with the C60 molecule on the surface of reconstructed silicon Si(100) was studied. As a result of calculations, stable adsorption states were determined by comparing the energy of C60 molecule adsorption to the defective silicon Si(100) surface and the Si-C bond lengths, energy and bond lengths that occur in this process.

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