Exo-hydrogenated Single Wall Carbon Nanotubes

Details Exo-hydrogenated Single Wall Carbon Nanotubes Exo-hydrogenated Single Wall Carbon Nanotubes

2001-05-11

arxiv.org/abs/cond-mat/0105244v1

Phys. Rev. B 64, 075404 (2001)

Physics

Condensed Matter

Materials Science

5 pages, 4 postscript figures, Revtex file, To be appear in Physical Review B

Scientific paper

10.1103/PhysRevB.64.075404

An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial differences in the electronic and atomic structures relevant to hydrogen storage and device applications. C$_n$H$_n$'s are estimated to be stable up to the radius of a (8,8) nanotube, with binding energies proportional to 1/R. 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.

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