Growth mechanism of C28 (Td) fullerene: Energetics and transition-state structures analysis

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

*Corresponding author for this work

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

The ring-collapse mechanism which suggests reactions among the mono- to polycyclic carbon clusters has been analysed using quantum-chemical AM1 method. To have a cage structure like C28 (Td) fullerene, two different precursors are chosen and stacked with appropriate belts. All these stacking processes follow gradual and sequential paths. Various possible transition states have been located and characterized. Finally, based on deformation energies of the precursors, belts and activation barriers, the most feasible path for the formation mechanism of C28 (Td) has been proposed.

Original languageEnglish (US)
Pages (from-to)437-444
Number of pages8
JournalChemical Physics Letters
Volume313
Issue number3-4
DOIs
StatePublished - Nov 12 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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