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.
Physics Department, Göteborg University, SE-412 96, Göteborg, Sweden.
Wuming
W
Zhu
Haiming
H
Duan
Kim
K
Bolton