title: The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes.
abstract: 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.
authors.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
authors.forename: Diego A
authors.initials: DA
authors.lastname: Gómez-Gualdrón
authors.forename: Perla B
authors.initials: PB
authors.lastname: Balbuena