Computational screening of metallofullerenes for nanoscience: Sr@C74

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

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.

Original languageEnglish (US)
Pages (from-to)17-21
Number of pages5
JournalMolecular Simulation
Issue number1
StatePublished - Jan 2008


  • Carbon-based nanotechnology
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Optimized syntheses
  • Saturated metal vapors
  • Stability islands

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'Computational screening of metallofullerenes for nanoscience: Sr@C74'. Together they form a unique fingerprint.

Cite this