Computing relative stabilities of metallofullerenes by Gibbs energy treatments

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

doi:10.1007/s00214-006-0150-0

Computing relative stabilities of metallofullerenes by Gibbs energy treatments

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

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

106 Scopus citations

Abstract

The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C₇₂, nine isomers of Ca@C₈₂, four isomers of La@C ₈₂, and two isomers of Sc₃N@C₈₀. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.

Original language	English (US)
Pages (from-to)	315-322
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	117
Issue number	2
DOIs	https://doi.org/10.1007/s00214-006-0150-0
State	Published - Feb 2007

Keywords

Cluster relative stabilities
Fullerene-based nanoscience
Gibbs-energy evaluations
Metallofullerenes
Optimized syntheses

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1007/s00214-006-0150-0

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title = "Computing relative stabilities of metallofullerenes by Gibbs energy treatments",

abstract = "The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C 82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.",

keywords = "Cluster relative stabilities, Fullerene-based nanoscience, Gibbs-energy evaluations, Metallofullerenes, Optimized syntheses",

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

year = "2007",

month = feb,

doi = "10.1007/s00214-006-0150-0",

language = "English (US)",

volume = "117",

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journal = "Theoretical Chemistry Accounts",

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T1 - Computing relative stabilities of metallofullerenes by Gibbs energy treatments

AU - Slanina, Zdeněk

AU - Lee, Shyi Long

AU - Uhlík, Filip

AU - Adamowicz, Ludwik

AU - Nagase, Shigeru

PY - 2007/2

Y1 - 2007/2

N2 - The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C 82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.

AB - The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C 82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.

KW - Cluster relative stabilities

KW - Fullerene-based nanoscience

KW - Gibbs-energy evaluations

KW - Metallofullerenes

KW - Optimized syntheses

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DO - 10.1007/s00214-006-0150-0

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SP - 315

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JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

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ER -

Computing relative stabilities of metallofullerenes by Gibbs energy treatments

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