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<p>In this work, the adsorption processes of C<sub>20</sub> fullerene molecules on the surfaces of reconstructed silicon Si(001) 2 × 1 and Si(111) 7 × 7 substrates with different configurations were studied using molecular dynamics (MD) methods. The Tersoff interatomic potential, which is widely used in covalently bonded systems (silicon, carbon, and germanium), was used to describe the interactions between Si–Si, Si–C, and C–C atoms. The adsorption energy of the C<sub>20</sub> fullerene molecule with silicon adatoms on the reconstructed Si(001) 2 × 1 surface of the dimer array and the space between the two dimer arrays—in the trench, as well as the length and nature of the resulting Si–C bonds were determined, and conclusions were drawn about stable adsorption points and configurations by comparing and analyzing the results obtained.</p>

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Computer modeling of the adsorption of C20 fullerene molecules on reconstructed silicon Si(001) 2 × 1 and Si(111) 7 × 7 surfaces

  • 期刊论文

  • 发表日期：

    2026年1月20日

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  • I. Z. Urolov,
  • I. D. Yadgarov,
  • I. R. Bekpulatov,
  • Gunel Imanova

摘要

In this work, the adsorption processes of C20 fullerene molecules on the surfaces of reconstructed silicon Si(001) 2 × 1 and Si(111) 7 × 7 substrates with different configurations were studied using molecular dynamics (MD) methods. The Tersoff interatomic potential, which is widely used in covalently bonded systems (silicon, carbon, and germanium), was used to describe the interactions between Si–Si, Si–C, and C–C atoms. The adsorption energy of the C20 fullerene molecule with silicon adatoms on the reconstructed Si(001) 2 × 1 surface of the dimer array and the space between the two dimer arrays—in the trench, as well as the length and nature of the resulting Si–C bonds were determined, and conclusions were drawn about stable adsorption points and configurations by comparing and analyzing the results obtained.