Calculated Relative Thermodynamic Stabilities of the Gd@C82Isomers

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

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31+G∗ ∼ SDD energetics). In agreement with observations, Gd@C 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.

Original languageEnglish (US)
Article number071013
JournalECS Journal of Solid State Science and Technology
Volume10
Issue number7
DOIs
StatePublished - 2021

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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