A computational characterization of CO@C60

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

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

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
Volume25
Issue number11
DOIs
Publication statusPublished - Nov 2 2017

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Keywords

  • 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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