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Keywords:

  • metallofullerenes;
  • C74 endohedrals;
  • lanthanoid encapsulations;
  • DFT computations;
  • stability islands;
  • optimized syntheses;
  • Gibbs-energy evaluations;
  • nanoscience

Abstract

Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagon–pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible.