Diameter and Chirality Changes of Single-Walled Carbon Nanotubes During Growth: An Ab-Initio Study
We use density functional theory to investigate possible changes of the diameter and chirality of single-walled carbon nanotubes (SWNTs) during catalyzed growth on a nickel cluster. The interplay of nanotube curvature, defects, and carbon–metal interaction dictates if a change is energetically favorable. We found that, given a sufficiently large Ni cluster, both zigzag and armchair nanotubes tend to increase their diameters during growth. This increase leads to a larger increase in energetic stability for smaller diameter nanotubes. Chirality changes are also demonstrated. Our findings impact on the possibility of using the recently proposed nanotube-seeded continued growth of SWNTs to control their chirality.
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Document Type: Research Article
Publication date: 2009-02-01
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