C28 (D2): Fullerene growth mechanism

Rama K. Mishra, Ying Ting Lin, Shyi Long Lee*

*Corresponding author for this work

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Reactions among the mono- to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G* methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond-forming mechanism is in operation.

Original languageEnglish (US)
Pages (from-to)642-648
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume84
Issue number6
DOIs
StatePublished - Sep 20 2001

Keywords

  • C (D)
  • Circumscribing algorithm
  • Fullerene growth mechanism
  • Semiempirical AM1

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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