Simulated carbon irradiation of carbon nanotubes – A comparative study of interatomic potentials.

Abstract: We simulate the irradiation of carbon nanotubes (CNT) with carbon ions using a molecular dynamics code. In order to describe the interaction between carbon ions we use the Tersoff or Brenner potential, both joined smoothly to the Universal ZBL potential at short distances. We have analyzed the defects produced after irradiation, the subsequent modification of the CNT structure, and their dependence on the used interatomic potential, the projectile energy (from 10 eV to 5keV) and the dose. For single projectile irradiation, we have obtained that the coordination defect number increases with the projectile energy, although a saturation value is achieved at high projectile energies (∼3keV). For continuous projectile irradiation, we have observed that for low energies (∼10eV) the accumulation of adatoms produces a bump in the irradiated region. However, at intermediate energies (∼100eV) the irradiation produces vacancies which are healed through non-hexagonal rings. This gives rise to a shrinking of the CNT diameter in the irradiated region. Finally, if the projectile energy is high enough (∼1keV) the continuous irradiation produces the breaking of the CNT. [Copyright &y& Elsevier]