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 Scopus citations

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

Keywords

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

ASJC Scopus subject areas

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

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    Slanina, Z., Uhlík, F., Lee, S. L., Adamowicz, L., Feng, L., Ishitsuka, M. O., Tsuchiya, T., Zhao, X., & 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