Formation of Fullerene Molecules from Carbon Nanotubes:  A Quantum Chemical Molecular Dynamics Study

Abstract

The first quantum chemical molecular dynamics calculations for the formation of fullerene molecules from carbon nanotubes are presented. The use of quantum chemical potential is shown to be essential to describe important effects of π-conjugation in fullerene chemistry. Trajectories for open-ended carbon nanotubes with various tube lengths were run at 1000−5000 K, using the density functional tight-binding potential. At temperatures around 3000 K, extremely fast fullerene formation was observed in about 14 ps and shorter.