Continuum Modelling for Interacting Coronene Molecules with a Carbon Nanotube

Abstract

The production of single dimensional carbon structures has recently been made easier using carbon nanotubes. We consider here encapsulated coronene molecules, which are flat and circular-shaped polycyclic aromatic hydrocarbons, inside carbon nanotubes. Depending on the radius of the nanotube, certain specific configurations of the coronene molecules can be achieved that give rise to the formation of stacked columns or aid in forming nanoribbons. Due to their symmetrical structure, a coronene molecule may be modelled by three inner circular rings of carbon atoms and one outer circular ring of hydrogen atoms, while the carbon nanotube is modelled as a circular tube. Using the continuous model and the Lennard-Jones potential, we are able to analytically formulate an expression for the potential energy for a coronene dimer and coronene inside a carbon nanotube. Subsequently, stacking of coronene molecules inside a nanotube is investigated. We find that the minimum energy tilt angle of coronenes in a stack differs from that of a single coronene within the same nanotube. More specifically, for both (18, 0) and (19, 0) zigzag carbon nanotube, we find that the minimum energy tilt angles of the single coronene case (≈42 ° and ≈20 ° respectively) do not occur in the stack model.

Keywords

• coronene
• carbon nanotubes
• stacked columns
• continuum modelling
• lennard-jones potential