Calculations of the Lu 3 N@C 80 two-isomer equilibrium

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

Research output: Contribution to journalArticle

Abstract

Computations of the relative concentrations are reported for the two isomers of Lu 3 N@C 80 experimentally known, i.e., produced by encapsulation into the isolated-pentagon-rule (IPR) C 80 cages with I h and D 5h symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. The inter-isomeric energetics is further refined with the MP2 perturbation method which places the D 5h endohedral higher in the potential energy by 16.9 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment can reasonably reproduce the observed isomeric ratio, thus pointing out a need for adequate representation of the dynamic endohedral symmetry.

Original languageEnglish (US)
JournalFullerenes Nanotubes and Carbon Nanostructures
DOIs
StatePublished - Jan 1 2019

Keywords

  • Clusterfullerenes
  • DFT and MP2 computations
  • Gibbs-energy evaluations
  • IPR fullerene cages
  • isomeric populations
  • Lu N@C
  • metallofullerenes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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