Channeling of protons in single-walled carbon nanotubes based on kinetic and molecular-dynamics treatment

摘要: Abstract A semi-classical kinetic model for the electronic response of a single-walled carbon nanotube (SWCNT) is combined with Molecular Dynamics (MD) method to simulate propagation fast protons through nanotube, initial energies between 1 and 100 keV. Instead continuum potential based on Thomas–Fermi–Moliere that was used in our previous work, we introduce here MD simulation reactive empirical bond order describe atomic interaction incident ion atoms wall by considering exact atom array near impact position. The polarization surface described which electron band structure dependent geometry embodied. With use both forces from dynamic image force due polarization, proton channeling trajectories result sequence consecutive reflections off are discussed solving Newton’s equations motion. We find that, if speed not too high, may be channeled SWCNT along helical established after several wall.