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

Stephan Irle, Guishan Zheng, Marcus Elstner, Keiji Morokuma

Research output: Contribution to journalArticlepeer-review

82 Scopus citations

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 languageEnglish
Pages (from-to)1657-1664
Number of pages8
JournalNano Letters
Volume3
Issue number12
DOIs
StatePublished - Dec 2003
Externally publishedYes

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