Calculated relative yields for Sc2S@C82 and Y2S@C82

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Naomi Mizorogi, Takeshi Akasaka, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The paper reports computations for a newly observed class of the mixed, sulfur-containing X2S@C82 metallofullerenes, namely for X = Sc and Y, based on encapsulation into the Cs and C3v C82 isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that Sc2S@C82 should be produced in considerably larger amounts than Y2S@C82 which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y.

Original languageEnglish (US)
Pages (from-to)549-554
Number of pages6
JournalTheoretical Chemistry Accounts
Issue number2-3
StatePublished - Oct 2011


  • Carbon nanostructures
  • Computed cluster stabilities
  • Hetero-metallofullerenes
  • Optimized syntheses
  • Quantum-chemical Gibbs energy evaluations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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