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 journal › Article

6 Citations (Scopus)

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

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Fullerenes
fullerenes
Stabilization
stabilization
Encapsulation
Discrete Fourier transforms
energy

Keywords

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

ASJC Scopus subject areas

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

Cite this

Computed stabilization for a giant fullerene endohedral : Y2C2@C1(1660)-C108. / Slanina, Zdeněk; Uhlík, Filip; Pan, Changwang; Akasaka, Takeshi; Lu, Xing; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 710, 16.10.2018, p. 147-149.

Research output: Contribution to journal › Article

Slanina, Z, Uhlík, F, Pan, C, Akasaka, T, Lu, X & Adamowicz, L 2018, 'Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108', Chemical Physics Letters, vol. 710, pp. 147-149. https://doi.org/10.1016/j.cplett.2018.08.051
Slanina Z, Uhlík F, Pan C, Akasaka T, Lu X, Adamowicz L. Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108. Chemical Physics Letters. 2018 Oct 16;710:147-149. https://doi.org/10.1016/j.cplett.2018.08.051
Slanina, Zdeněk ; Uhlík, Filip ; Pan, Changwang ; Akasaka, Takeshi ; Lu, Xing ; Adamowicz, Ludwik. / Computed stabilization for a giant fullerene endohedral : Y2C2@C1(1660)-C108. In: Chemical Physics Letters. 2018 ; Vol. 710. pp. 147-149.
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