Computational modeling of the Ce@C82 metallofullerene isomeric composition

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

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).

Original languageEnglish (US)
Pages (from-to)M118-M121
JournalECS Journal of Solid State Science and Technology
Volume8
Issue number12
DOIs
StatePublished - Jan 1 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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