Abstract
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.
Original language | English |
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Pages (from-to) | 1657-1664 |
Number of pages | 8 |
Journal | Nano Letters |
Volume | 3 |
Issue number | 12 |
DOIs | |
State | Published - Dec 2003 |
Externally published | Yes |