Computational screening of metallofullerenes for nanoscience: Sr@C74

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

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

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
Volume34
Issue number1
DOIs
StatePublished - Jan 1 2008

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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

  • Cite this