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

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Isomers
isomers
symmetry
Gibbs free energy
Potential energy
Encapsulation
floating
Density functional theory
potential energy
density functional theory
intervals
perturbation
Temperature
temperature
energy

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

Cite this

Calculations of the Lu 3 N@C 80 two-isomer equilibrium . / Slanina, Zdeněk; Uhlík, Filip; Feng, Lai; Akasaka, Takeshi; Lu, Xing; Adamowicz, Ludwik.

In: Fullerenes Nanotubes and Carbon Nanostructures, 01.01.2019.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Feng, Lai ; Akasaka, Takeshi ; Lu, Xing ; Adamowicz, Ludwik. / Calculations of the Lu 3 N@C 80 two-isomer equilibrium In: Fullerenes Nanotubes and Carbon Nanostructures. 2019.
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