Calculated relative populations of Sm@C82 isomers

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*∼SDD energy and M06/3-21G∼SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C2v(9)-C82 : Sm@Cs(c; 6)-C82 : Sm@C2(c; 5)-C82 : Sm@C3v(a; 7)-C82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.

Original languageEnglish (US)
Pages (from-to)233-238
Number of pages6
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume26
Issue number5
DOIs
StatePublished - May 4 2018

Keywords

  • DFT computations
  • Gibbs-energy evaluations
  • IPR fullerene cages
  • isomeric populations
  • metallofullerenes
  • Sm@C

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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