Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study

Atomic hydrogen interactions with single-walled carbon nanotubes (SWNT) was analyzed by density functional theory (DFT). It was found that a strong SWNT deformation and weakening of the nearest C-C bonds was due to the full geometry relaxation of the SWNT structure. It was also observed that binding energy of about -1.5 eV was produced by the geometric relaxation. The results show that larger band gaps are predicted by the hybrid functional than pure density functional.