Modeling of the adsorption of CH, CH₂, and CH₃ fragments on fullerene C₆₀ was performed. Interatomic interactions were described using a hybrid potential scheme implemented in LAMMPS. The hydrocarbon fragment was initially located at a distance of 10 Å above the C₆₀ surface, directly above the apex of the carbon atom belonging to the hexagonal ring, and then directed toward the fullerene cage. The CH and CH₂ fragments readily form stable chemical bonds with the fullerene surface at an incident hydrocarbon energy of 1 eV, indicating that this kinetic energy is sufficient to overcome the activation barrier of C–C bond formation. The CH₃ fragment does not undergo stable adsorption at the same incident hydrocarbon energy and requires an incident hydrocarbon energy of 5 eV for bond formation. This difference can be explained by the higher structural stability of the CH₃ radical and steric shielding of the carbon center by three hydrogen atoms.
| Mualliflar | Kh.I. Jabborov, A.Kh. Rasulov, D.V. Alyabev |
|---|---|
| Jurnal | Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi |
| Nashr sanasi | 2026-07-01 |
| Jild | 2 |
| Son | 3 |
| Betlar | 162-167 |
| DOI | 10.59251/2181-3973.2025.v1.138.1.3991 |
DOI: 10.59251/2181-3973.2025.v1.138.1.3991 · Maqolaning asl sahifasi
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