Computing enthalpy-entropy interplay for isomeric fullerenes

Z. Slanina; X. Zhao; F. Uhlík; S. L. Lee; L. Adamowicz

doi:10.1002/qua.20054

Computing enthalpy-entropy interplay for isomeric fullerenes

Z. Slanina, X. Zhao, F. Uhlík, S. L. Lee, L. Adamowicz

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35 Scopus citations

Abstract

The computations for isolated-pentagon-rule (IPR) isomers of C ₉₆ were carried out using four semiempirical quantum chemical methods. The entropy terms were also computed and the relative-stability problem was treated in terms of the Gibbs function. It was stated that the absolute stabilities of fullerenes of different dimensions and the absolute values of the heats of formation were required. It was found that the actual entropy and Gibbs free energy changed considerably with pressures on the C ₆₀ and C ₇₀ based on quantum chemical methods.

Original language	English (US)
Pages (from-to)	640-653
Number of pages	14
Journal	International Journal of Quantum Chemistry
Volume	99
Issue number	5 SPEC. ISS.
DOIs	https://doi.org/10.1002/qua.20054
State	Published - Sep 15 2004

Keywords

C cages
Evaluation of cluster stabilities
Fullerenes
IPR isomers
Jahn-Teller distortions

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Computing enthalpy-entropy interplay for isomeric fullerenes",

abstract = "The computations for isolated-pentagon-rule (IPR) isomers of C 96 were carried out using four semiempirical quantum chemical methods. The entropy terms were also computed and the relative-stability problem was treated in terms of the Gibbs function. It was stated that the absolute stabilities of fullerenes of different dimensions and the absolute values of the heats of formation were required. It was found that the actual entropy and Gibbs free energy changed considerably with pressures on the C 60 and C 70 based on quantum chemical methods.",

keywords = "C cages, Evaluation of cluster stabilities, Fullerenes, IPR isomers, Jahn-Teller distortions",

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T1 - Computing enthalpy-entropy interplay for isomeric fullerenes

AU - Slanina, Z.

AU - Zhao, X.

AU - Uhlík, F.

AU - Lee, S. L.

AU - Adamowicz, L.

PY - 2004/9/15

Y1 - 2004/9/15

N2 - The computations for isolated-pentagon-rule (IPR) isomers of C 96 were carried out using four semiempirical quantum chemical methods. The entropy terms were also computed and the relative-stability problem was treated in terms of the Gibbs function. It was stated that the absolute stabilities of fullerenes of different dimensions and the absolute values of the heats of formation were required. It was found that the actual entropy and Gibbs free energy changed considerably with pressures on the C 60 and C 70 based on quantum chemical methods.

AB - The computations for isolated-pentagon-rule (IPR) isomers of C 96 were carried out using four semiempirical quantum chemical methods. The entropy terms were also computed and the relative-stability problem was treated in terms of the Gibbs function. It was stated that the absolute stabilities of fullerenes of different dimensions and the absolute values of the heats of formation were required. It was found that the actual entropy and Gibbs free energy changed considerably with pressures on the C 60 and C 70 based on quantum chemical methods.

KW - C cages

KW - Evaluation of cluster stabilities

KW - Fullerenes

KW - IPR isomers

KW - Jahn-Teller distortions

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JF - International Journal of Quantum Chemistry

IS - 5 SPEC. ISS.

ER -

Computing enthalpy-entropy interplay for isomeric fullerenes

Abstract

Keywords

ASJC Scopus subject areas

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