Evaluation of the relative stabilities of two non-IPR isomers of Sm@C76

Zdeněk Slanina; Filip Uhlík; Lai Feng; Ludwik Adamowicz

doi:10.1080/1536383X.2016.1139576

Evaluation of the relative stabilities of two non-IPR isomers of Sm@C₇₆

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

ABSTRACT: Density-functional theory calculations are presented for two low-energy Sm@C₇₆ isomers with the isolated-pentagon rule (IPR) violating cages. The relative isomeric populations at high temperatures are evaluated using the calculated molecular terms and relationships to observations are discussed. It is shown that the observed Sm@C_2v(19138)-C₇₆ species can be computed as the major isomer if the encapsulate motions are treated as relatively restricted. With the restriction conjecture, the major isomer is about two times more populated than the minor Sm@C₁(17459)-C₇₆ endohedral. The study points out the importance of symmetry considerations in stability evaluations for general nanocarbons.

Original language	English (US)
Pages (from-to)	339-344
Number of pages	6
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	24
Issue number	5
DOIs	https://doi.org/10.1080/1536383X.2016.1139576
State	Published - May 3 2016

Keywords

DFT computations
Fullerene symmetries
Gibbs-energy evaluations
IPR and non-IPR fullerene cages
Isomeric stabilities
Metallofullerenes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2016.1139576

Cite this

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title = "Evaluation of the relative stabilities of two non-IPR isomers of Sm@C76 ",

abstract = "ABSTRACT: Density-functional theory calculations are presented for two low-energy Sm@C76 isomers with the isolated-pentagon rule (IPR) violating cages. The relative isomeric populations at high temperatures are evaluated using the calculated molecular terms and relationships to observations are discussed. It is shown that the observed Sm@C2v(19138)-C76 species can be computed as the major isomer if the encapsulate motions are treated as relatively restricted. With the restriction conjecture, the major isomer is about two times more populated than the minor Sm@C1(17459)-C76 endohedral. The study points out the importance of symmetry considerations in stability evaluations for general nanocarbons.",

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AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Feng, Lai

AU - Adamowicz, Ludwik

PY - 2016/5/3

Y1 - 2016/5/3

N2 - ABSTRACT: Density-functional theory calculations are presented for two low-energy Sm@C76 isomers with the isolated-pentagon rule (IPR) violating cages. The relative isomeric populations at high temperatures are evaluated using the calculated molecular terms and relationships to observations are discussed. It is shown that the observed Sm@C2v(19138)-C76 species can be computed as the major isomer if the encapsulate motions are treated as relatively restricted. With the restriction conjecture, the major isomer is about two times more populated than the minor Sm@C1(17459)-C76 endohedral. The study points out the importance of symmetry considerations in stability evaluations for general nanocarbons.

AB - ABSTRACT: Density-functional theory calculations are presented for two low-energy Sm@C76 isomers with the isolated-pentagon rule (IPR) violating cages. The relative isomeric populations at high temperatures are evaluated using the calculated molecular terms and relationships to observations are discussed. It is shown that the observed Sm@C2v(19138)-C76 species can be computed as the major isomer if the encapsulate motions are treated as relatively restricted. With the restriction conjecture, the major isomer is about two times more populated than the minor Sm@C1(17459)-C76 endohedral. The study points out the importance of symmetry considerations in stability evaluations for general nanocarbons.

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KW - Gibbs-energy evaluations

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KW - Isomeric stabilities

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