title: Interplay of wetting and elasticity in the nucleation of carbon nanotubes.
abstract: We use molecular dynamics and simple thermodynamic arguments to model the interaction between catalyst nanoparticles and carbon nanotube caps, and we illustrate how the competition between cap strain energy and adhesion plays a role in the lifting of these caps from the catalyst surface prior to tube elongation. Given a particular cap structure, we show that there is a lower bound on the catalyst size from which the cap can lift. This lower bound depends on the cap's spontaneous curvature and bending rigidity, as well as the catalyst binding strength, and it explains the mismatch between single-walled carbon nanotube and catalyst diameters observed in prior experiments. These findings offer new insight into the nucleation of carbon nanotubes, and they may lead to the design of catalysts that can better control nanotube structure.
authors: MacDiarmid Institute for Advanced Materials and Nanotechnology, Industrial Research Ltd, Lower Hutt 5040, New Zealand.
authors: Dmitri
authors: D
authors: Schebarchov
authors: Shaun C
authors: SC
authors: Hendy
authors: Elif
authors: E
authors: Ertekin
authors: Jeffrey C
authors: JC
authors: Grossman