Orientation of Corannulenes inside Carbon Nanotubes

Abstract

AbstractCorannulenes have received much interest due to their electronic properties, which differ between the convex and concave surfaces of the molecule. The ability to control the shapes of corannulenes to optimize charge distribution is therefore important for the development of seminconductors and electronic devices. In this paper, the interactions of corannulenes are modeled inside carbon nanotubes of various sizes using the Lennard–Jones potential and a continuum approach. The major contribution of this work is the analytical expressions for the interaction energy, which are obtained as a function of the nanotube's radius, the offset distance of corannulene from the tube's axis and the orientation of corannulene. Minimizing this energy, the range of nanotube's radii that allow the corannulene to adopt lying, tilting and standing configurations both on‐ and off‐axis of the nanotubes is determined. These results are supported by the density functional theory calculations and agree with previously published work using molecular dynamics simulations for corannulenes located on the nanotube's axis.