Sc2O@C78: Calculations of the yield ratio for two observed isomers

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The very recently observed production ratio 3:1 between Sc2O@C78(C2v/3) and Sc2O@C78(D3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.

Original languageEnglish (US)
Pages (from-to)124-127
Number of pages4
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume25
Issue number2
DOIs
StatePublished - Feb 1 2017

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Keywords

  • Gibbs-energy evaluations
  • Heterometallofullerenes
  • IPR C
  • relative yields of endohedrals
  • ScO encapsulation

ASJC Scopus subject areas

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

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