Sm@C74

Computed relative isomeric populations

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Lai Feng, Midori O. Ishitsuka, Takahiro Tsuchiya, Xiang Zhao, Shigeru Nagase

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Density-functional theory (DFT) calculations are reported for Sm@C 74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C74 cage and in two C74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.

Original languageEnglish (US)
Pages (from-to)235-242
Number of pages8
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume22
Issue number1-3
DOIs
StatePublished - Jan 1 2014

Fingerprint

Density functional theory
density functional theory
Encapsulation
Isomers
isolation
isomers
Thermodynamics
thermodynamics
Temperature
temperature

Keywords

  • endohedral stabilities
  • Gibbs free energy
  • IPR/non-IPR fullerenes
  • molecular electronics
  • Sm metallofullerenes

ASJC Scopus subject areas

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

Cite this

Slanina, Z., Uhlík, F., Lee, S. L., Adamowicz, L., Feng, L., Ishitsuka, M. O., ... Nagase, S. (2014). Sm@C74: Computed relative isomeric populations. Fullerenes Nanotubes and Carbon Nanostructures, 22(1-3), 235-242. https://doi.org/10.1080/1536383X.2013.804813

Sm@C74 : Computed relative isomeric populations. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Feng, Lai; Ishitsuka, Midori O.; Tsuchiya, Takahiro; Zhao, Xiang; Nagase, Shigeru.

In: Fullerenes Nanotubes and Carbon Nanostructures, Vol. 22, No. 1-3, 01.01.2014, p. 235-242.

Research output: Contribution to journalArticle

Slanina, Z, Uhlík, F, Lee, SL, Adamowicz, L, Feng, L, Ishitsuka, MO, Tsuchiya, T, Zhao, X & Nagase, S 2014, 'Sm@C74: Computed relative isomeric populations', Fullerenes Nanotubes and Carbon Nanostructures, vol. 22, no. 1-3, pp. 235-242. https://doi.org/10.1080/1536383X.2013.804813
Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Feng, Lai ; Ishitsuka, Midori O. ; Tsuchiya, Takahiro ; Zhao, Xiang ; Nagase, Shigeru. / Sm@C74 : Computed relative isomeric populations. In: Fullerenes Nanotubes and Carbon Nanostructures. 2014 ; Vol. 22, No. 1-3. pp. 235-242.
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