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 › peer-review

9 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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title = "Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108",

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.",

keywords = "Clusterfullerenes, Computational evaluations, Encapsulation energetics, Polyatomic encapsulates, YC@C(1660)-C",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Changwang Pan and Takeshi Akasaka and Xing Lu and Ludwik Adamowicz",

note = "Funding Information: The research has been supported by the National Thousand Talents Program of China , the NSFC ( 21171061 & 51472095 ), and the Program for Changjiang Scholars and Innovative Research Team in University ( IRT1014 ); by the Charles University Centre of Advanced Materials/CUCAM ( CZ.02.1.01/0.0/0.0/15_003/0000417 ), MetaCentrum ( LM2010005 ) and CERIT-SC ( CZ.1.05/3.2.00/08.0144 ) computing facilities. Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

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doi = "10.1016/j.cplett.2018.08.051",

language = "English (US)",

volume = "710",

pages = "147--149",

journal = "Chemical Physics Letters",

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AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Pan, Changwang

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

N1 - Funding Information: The research has been supported by the National Thousand Talents Program of China , the NSFC ( 21171061 & 51472095 ), and the Program for Changjiang Scholars and Innovative Research Team in University ( IRT1014 ); by the Charles University Centre of Advanced Materials/CUCAM ( CZ.02.1.01/0.0/0.0/15_003/0000417 ), MetaCentrum ( LM2010005 ) and CERIT-SC ( CZ.1.05/3.2.00/08.0144 ) computing facilities. Publisher Copyright: © 2018 Elsevier B.V.

PY - 2018/10/16

Y1 - 2018/10/16

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AB - 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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KW - Computational evaluations

KW - Encapsulation energetics

KW - Polyatomic encapsulates

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