Eu@C88 Isomers: Calculated Relative Populations

Filip Uhlík, Zdeněk Slanina, Lipiao Bao, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C 2(27)-C88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.

Original languageEnglish (US)
Article number101008
JournalECS Journal of Solid State Science and Technology
Volume11
Issue number10
DOIs
StatePublished - Oct 2022

Keywords

  • Chemical properties of electronic materials
  • Electron Devices
  • Fullerenes
  • Nanoclusters
  • Nanoscale materials
  • Theory and Modelling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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