Stability computations for isomers of La@C n (n = 72, 74, 76)

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Ludwik Adamowicz; Takeshi Akasaka; Shigeru Nagase

doi:10.3390/molecules171113146

Stability computations for isomers of La@C _n (n = 72, 74, 76)

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Takeshi Akasaka, Shigeru Nagase

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

10 Scopus citations

Abstract

Density-functional theory calculations are presented for low-energy La@C ₇₂, La@C ₇₄ and La@C ₇₆ isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.

Original language	English (US)
Pages (from-to)	13146-13156
Number of pages	11
Journal	Molecules
Volume	17
Issue number	11
DOIs	https://doi.org/10.3390/molecules171113146
State	Published - Nov 2012

Keywords

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

ASJC Scopus subject areas

Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.3390/molecules171113146

Cite this

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abstract = "Density-functional theory calculations are presented for low-energy La@C 72, La@C 74 and La@C 76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.",

keywords = "DFT computations, Gibbs-energy evaluations, IPR and non-IPR fullerene cages, Isomeric stabilities, Metallofullerenes",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, {Shyi Long} and Ludwik Adamowicz and Takeshi Akasaka and Shigeru Nagase",

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T1 - Stability computations for isomers of La@C n (n = 72, 74, 76)

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Akasaka, Takeshi

AU - Nagase, Shigeru

PY - 2012/11

Y1 - 2012/11

N2 - Density-functional theory calculations are presented for low-energy La@C 72, La@C 74 and La@C 76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.

AB - Density-functional theory calculations are presented for low-energy La@C 72, La@C 74 and La@C 76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.

KW - DFT computations

KW - Gibbs-energy evaluations

KW - IPR and non-IPR fullerene cages

KW - Isomeric stabilities

KW - Metallofullerenes

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