Ho@C82Metallofullerene: Calculated Isomeric Composition

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@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, B3LYP/6-31G∗ ∼SDD energetics). Two major species are predicted, Ho@C 2v ; 9-C82 and Ho@C s (c); 6-C82, with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.

Original languageEnglish (US)
Article number053018
JournalECS Journal of Solid State Science and Technology
Volume11
Issue number5
DOIs
StatePublished - May 2022

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Fingerprint

Dive into the research topics of 'Ho@C82Metallofullerene: Calculated Isomeric Composition'. Together they form a unique fingerprint.

Cite this