From C₂ Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics

We present for the first time quantum chemical molecular dynamics simulations for the formation of fullerene molecules from ensembles of randomly positioned C₂ molecules in a periodic boundary box. In this investigation, 25 trajectories were run at 2000-3000 K temperature, periodically adding batches of more C₂ molecules. Four trajectories led to spontaneous self-assembly of fullerene molecules within 85 ps through three distinct stages: nucleation of polycyclic structures, growth by ring condensation of attached carbon chains, and cage closure.