Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108

Zdeněk Slanina, Filip Uhlík, Changwang Pan, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The very recently prepared clusterfullerene Y2C2@C1(1660)-C108 is computed and the observed structural features are confirmed, including the quasi-linear arrangement of the encapsulate and its near-triple CC bond. Its stability is explained by sizeable encapsulation energy. The endohedral stability is evaluated at both DFT and MP2 levels.

Original languageEnglish (US)
Pages (from-to)147-149
Number of pages3
JournalChemical Physics Letters
Volume710
DOIs
StatePublished - Oct 16 2018

Keywords

  • Clusterfullerenes
  • Computational evaluations
  • Encapsulation energetics
  • Polyatomic encapsulates
  • YC@C(1660)-C

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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