Models and simulations of the growth of carbon nanotubes
by
Shaun Hendy
MacDiarmid Institute for Advanced Materials and Nanotechnology
Coauthors: D. Schebarchov, A. Awasthi and B. Cox

Despite almost twenty years of endeavour, it is still not possible to grow single-walled carbon nanotubes with selected chirality. Unfortunately, there are few clues from theory to guide experiments in this area, which have largely relied on a trial and error approach. The growth process is difficult to simulate computationally, due to the complex chemistry and thermodynamics involved, and the long timescales associated with growth. Furthermore, there have been few attempts to develop quantitative models that provide insight into chiral selectivity. Here we report on the development of a model that focuses on the lift-off of the carbon nanotube cap after nucleation. We test the model using atomistic molecular dynamics simulations and discuss the implications of the model for understanding growth processes that may control chirality.

Date received: December 10, 2009