Ion deposition induced modification of carbon nanopeapods: A computational study

Classical, many-body molecular dynamics simulations are used to study polyatomic ion beam deposition on carbon nanopeapods (C₆₀-filled, single-walled carbon nanotubes). The results confirm the effectiveness of ion bombardment in inducing chemical modifications of nanopeapods. The simulations show how the coalescence of C₆₀ molecules starts with the damage of fullerenes and intermolecular bridging. In addition, the cross-linking of C₆₀ molecules to the tube wall is also predicted. This cross-linking results in changes in the electronic band structure as compared to the unmodified nanopeapod, which is investigated using first principles density functional theory.