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.
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Gómez‐Gualdrón et al. (2008) studied this question.
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