Journal
PHYSICAL REVIEW B
Volume 64, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.075404
Keywords
-
Ask authors/readers for more resources
An extensive first-principles study of fully exohydrogenated zigzag (n,0) and armchair (n,n) single-wall carbon nanotubes (CnHn), polyhedral molecules including cubane, dodecahedrane, and C60H60 points to crucial differences in the electronic and atomic structures relevant to hydrogen storage and device applications. CnHn'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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available