Exohydrogenated single-wall carbon nanotubes
Date
2001Source Title
Physical Review B - Condensed Matter and Materials Physics
Print ISSN
1098-0121
Electronic ISSN
1550-235X
Publisher
American Physical Society
Volume
64
Issue
7
Pages
075404-1 - 075404-5
Language
English
Type
ArticleItem Usage Stats
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Abstract
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.