Computations of the catalytic effects in the Stone-Wales fullerene isomerizations: N and CN agents

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz, Shyi Long Lee

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The Stone-Wales rearrangement has long been considered as a plausible, albeit hypothetical, mechanism for fullerene annealing and isomerizations. In the view of a recently applied new catalyst, KCN, for incorporation of noble gases in fullerenes, the CN radical is studied here computationally as a possible catalytic species acting in kinetics of the Stone-Wales fullerene transformation, and a possible role of K + is also investigated. The computations are performed on the PM3-optimized bowl-shaped model C 34H 12 to which the CN radical is attached by its C or N atom. The activation energies are evaluated at the UPM3, UHF/6-31G*, UB3LYP / 6-31G*, ROB3LYP/6-31G*, ROHF/6-31G**, and ROB3LYP/6-31G** levels. However, the reduction of the kinetic barrier owing to the catalyst action is modest so that a free N atom, neutral or charged, still remains a more efficient option. Effects of negatively charged CN species and of K + are also found insufficient. Small amounts of nitrogen are indeed always present during fullerene synthesis, especially from He gas.

Original languageEnglish (US)
Pages (from-to)634-639
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume99
Issue number5 SPEC. ISS.
DOIs
StatePublished - Sep 15 2004

Keywords

  • Catalysis
  • Fullerenes
  • N and CN radicals
  • Stone-Wales isomerizations
  • UHF and ROHF treatments

ASJC Scopus subject areas

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

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