A computational characterization of CO@C60

Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, Takeshi Akasaka, Ludwik Adamowicz, Xing Lu

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


The carbon monoxide encapsulation into C60 is evaluated using the DFT and MP2 calculations. The CO encapsulation is attractive, yielding an energy gain of more than 12 kcal/mol. This substantial encapsulation energy should produce at the conditions used in the high-temperature and high-pressure synthesis (originally used for encapsulation of rare gases in fullerenes) an equilibrium CO@C60 fraction of about 3.5% compared to the empty C60. The computed IR and NMR spectra agree with the available observations for CO encapsulated into open-cage C60 derivatives.

Original languageEnglish (US)
Pages (from-to)624-629
Number of pages6
JournalFullerenes Nanotubes and Carbon Nanostructures
Issue number11
StatePublished - Nov 2 2017


  • CO@C
  • computational evaluations
  • encapsulation equilibrium constants
  • high-temperature high-pressure encapsulations
  • non-metallic fullerene endohedrals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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