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 journalArticlepeer-review

10 Scopus citations


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 (Formula presented.) SDD entropy term, B2PLYPD/6-31G (Formula presented.) SDD energetics). In agreement with observations, the major isomer has the (Formula presented.) cage.

Original languageEnglish (US)
Pages (from-to)710-714
Number of pages5
JournalFullerenes Nanotubes and Carbon Nanostructures
Issue number9
StatePublished - 2019


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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • General Materials Science
  • Physical and Theoretical Chemistry
  • Organic Chemistry


Dive into the research topics of 'Calculations of the relative populations of Lu@C isomers'. Together they form a unique fingerprint.

Cite this