Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes Academic Article uri icon


  • The aromaticky properties of single-wall carbon nanotubes are investigated using density functional theory to determine the nucleus independent chemical shift at the open end of one-end-closed nanotubes and twoends-open nanotubes. Two chiralities: near-arm-chair (6,5) and near-zigzag (9,1) nanotubes of identical diameter and each one having a unique cap compatible with their structure are examined for a comparison of their aromatic properties and the influence of the presence of the cap on such properties. The influence of the cap structure is also analyzed on the (8,3) nanotube having a larger diameter and being compatible with three different caps. We conclude that the presence of the cap and the specific chirality provide distinct aromaticity and reactivity properties to single-wall carbon nanotubes, whereas for a given chirality the particular nature of the cap seems to be of no relevance for these properties. 2008 American Chemical Society.

published proceedings


author list (cited authors)

  • Zhao, J., & Balbuena, P. B.

complete list of authors

  • Zhao, Jin||Balbuena, Perla B

publication date

  • January 1, 2008 11:11 AM