Diameter and Chirality Changes of Single-Walled Carbon Nanotubes During Growth: An Ab-Initio Study

作者：Zhu Wuming^*; Duan Haiming; Bolton Kim

来源：Journal of Nanoscience and Nanotechnology, 2009, 9(2): 1222-1225.

DOI：10.1166/jnn.2009.C124

• Carbon Nanotube
• Chirality
• Growth Mechanism

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.

• 出版日期2009-2
• 单位新疆大学