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

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

doi:10.1016/j.cplett.2018.08.051

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

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article

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 language	English (US)
Pages (from-to)	147-149
Number of pages	3
Journal	Chemical Physics Letters
Volume	710
DOIs	https://doi.org/10.1016/j.cplett.2018.08.051
State	Published - 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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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, 710, 147-149. https://doi.org/10.1016/j.cplett.2018.08.051

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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.",

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AU - Lu, Xing

AU - Adamowicz, Ludwik

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