The hydrogen-storage behavior of single-wall carbon nanotubes was studied using molecular dynamics simulations and ab initio electronic calculations. Hydrogen atoms with kinetic energy of 16–25 eV were observed to penetrate into and be trapped inside the tube. Consecutively injected H atoms form hydrogen molecules, and gradually condense to become liquid hydrogen in the tube. The density of injected hydrogen in the tube and the pressure on the wall of the nanotube induced by the stored hydrogen molecules were evaluated at room temperature.

• Received 27 September 2000

DOI:https://doi.org/10.1103/PhysRevB.63.115422