Методами компьютерного моделирования исследовано невалентное взаимодействие фуллеренов Cn (n=20, 24, 26, 28, 30, 32, 36, 50, 60) с бездефектным графеном. Были получены энергии адсорбции, равновесные расстояния фуллеренов и проанализированы зависимости этих величин от количества атомов в этих фуллеренах.

Different ways of C60 fullerene adsorption on surface of defect-free graphene have been studied by the methods of computer simulation within the framework of the Brenner potential. The energies of binding and distance of adsorption have been obtained. It has been also studied how geometry of adsorbed fullerene depends on a way of adsorption.

No abstract

No abstract

The results of numerical simulation of the processes of adsorption of a fullerene molecule by the nanographene edge is presented. It has been found that, as a result of adsorption, the spherical symmetry of the C60 fullerene molecule is broken and this symmetry violation depends on a method of adsorption on the graphene surface. The results of numerical simulation of scattering of carbon atoms and dimers by a C60 fullerene molecule have been also considered. The main goal is to determine the qualitative conditions for encapsulation of carbon atoms inside the fullerene molecule. It has been found that the predominant processes are scattering and adsorption of scattered carbon atoms with a minimal quantity of encapsulated atoms.