Collision of hydrogen atom with single-walled carbon nanotube: Adsorption,insertion, and healing

Interaction of hydrogen atom with (5, 5) single-walled carbon nanotube (SWN T) has been studied over the collision energy range from 1 to 30 eV using a molecular dynamics simulation method. In the energy interval of 1-3 eV, th e hydrogen atom can be chemisorbed on the outer wall of the SWNT, provided the impact point is near a vertex carbon atom of a hexagon. The lowest inci dent energy needed for a hydrogen atom to pass through a hexagon ring on th e SWNT is estimated to be 14 eV. Hydrogen atoms that enter into the SWNT wo uld either be encapsulated in it to form endohedral H@tube complex, or esca pe out of it. The hole on the sidewall of the nanotube induced by the colli sion of hydrogen atom can be healed after relaxation for several picosecond s. (C) 2001 American Institute of Physics.