The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes Academic Article uri icon


  • Addition of C(2) radicals to rim sites of carbon nanotube caps with different chiral angles and its relation to the catalyzed growth of single-wall carbon nanotubes are investigated using density functional theory. It is shown that the structure of the armchair and near-armchair caps favors nanotube growth thermodynamically and kinetically, whereas growth from near-zigzag caps is hindered under this mechanism. Our findings explain several features of nanotube growth found in experimental synthesis.

author list (cited authors)

  • Gómez-Gualdrón, D. A., & Balbuena, P. B.

citation count

  • 34

publication date

  • November 2008