Calculations of the relative populations of Lu@C isomers

Zdeněk Slanina, Filip Uhlík, Wangqiang Shen, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G *~ SDD entropy term, B2PLYPD/6-31G *~ SDD energetics). In agreement with observations, the major isomer has the C2v;9 cage.

Original languageEnglish (US)
JournalFullerenes Nanotubes and Carbon Nanostructures
DOIs
StatePublished - Jan 1 2019

Keywords

  • DFT & MP2 computations
  • Gibbs-energy evaluations
  • IPR fullerene cages
  • isomeric populations
  • Lu@C82
  • metallofullerenes

ASJC Scopus subject areas

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

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