Li x@C 60: Calculations of the encapsulation energetics and thermodynamics

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

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Li@C 60 and Li@C 70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C 60, Li 2 @C 60 and Li 3@C 60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li x@C 60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

Original languageEnglish (US)
Pages (from-to)1841-1850
Number of pages10
JournalInternational journal of molecular sciences
Issue number9
StatePublished - Sep 2008


  • Calculated energetics and thermodynamics
  • Computational optimization of syntheses
  • Endohedral fullerenes
  • Metallofullerene stabilities
  • Structure and bonding

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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