Abstract
An extensive first-principles study of fully exohydrogenated zigzag and armchair single-wall carbon nanotubes polyhedral molecules including cubane, dodecahedrane, and points to crucial differences in the electronic and atomic structures relevant to hydrogen storage and device applications. are estimated to be stable up to the radius of a (8,8) nanotube, with binding energies proportional to Attaching a single hydrogen to any nanotube is always exothermic. Hydrogenation of zigzag nanotubes is found to be more likely than armchair nanotubes with similar radius. Our findings may have important implications for selective functionalization and finding a way of separating similar radius nanotubes from each other.
- Received 8 February 2001
DOI:https://doi.org/10.1103/PhysRevB.64.075404
©2001 American Physical Society