Length dependent stability of single-walled carbon nanotubes and how it affects their growth

Using density-functional theory the stability of armchair and zigzag single-walled carbon nanotubes and graphene nanoribbons was investigated. We found that the stability of armchair and zigzag nanotubes has different linear dependence with regard to their length, with switches in the most stable chirality occurring at specific lengths for each nanotube series. We explain these dependencies by competing edge and curvature effects. We have found that within each series armchair nanotubes are the most stable at short lengths, while zigzag nanotubes are the most stable at long lengths. These results shed new insights into why (near) armchair nanotubes are the dominant product from catalytic chemical vapor deposition growth, if templating is not used. Paradoxically, the stability of armchair nanotubes at short lengths favors their growth although zigzag nanotubes are more stable at long lengths, resulting in the production of the least stable nanotubes. © 2017 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).