Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82

Zdeněk Slanina; Ludwik Adamowicz; Kaoru Kobayashi; Shigeru Nagase

doi:10.1080/08927020412331308458

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Zdeněk Slanina
, Ludwik Adamowicz
, Kaoru Kobayashi
, Shigeru Nagase

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

42 Scopus citations

Abstract

The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C₇₂, six isomers of Ca@C₇₄, nine isomers of Ca@C₈₂, and four isomers of La@C₈₂ are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.

Original language	English (US)
Pages (from-to)	71-77
Number of pages	7
Journal	Molecular Simulation
Volume	31
Issue number	2-3
DOIs	https://doi.org/10.1080/08927020412331308458
State	Published - Feb 15 2005

Keywords

Bonding and stability
Carbon-based nanoscience
Gibbs-energy evaluations
Metallofullerenes
Optimized syntheses

ASJC Scopus subject areas

General Chemistry
Information Systems
Modeling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

Access to Document

10.1080/08927020412331308458

Cite this

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title = "Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82",

abstract = "The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C72, six isomers of Ca@C74, nine isomers of Ca@C82, and four isomers of La@C82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.",

keywords = "Bonding and stability, Carbon-based nanoscience, Gibbs-energy evaluations, Metallofullerenes, Optimized syntheses",

author = "Zden{\v e}k Slanina and Ludwik Adamowicz and Kaoru Kobayashi and Shigeru Nagase",

note = "Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, Scientific Research on Priority Area (A), and Scientific Research (B) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and also by the Japan Society for the Promotion of Science.",

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AU - Slanina, Zdeněk

AU - Adamowicz, Ludwik

AU - Kobayashi, Kaoru

AU - Nagase, Shigeru

N1 - Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, Scientific Research on Priority Area (A), and Scientific Research (B) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and also by the Japan Society for the Promotion of Science.

PY - 2005/2/15

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N2 - The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C72, six isomers of Ca@C74, nine isomers of Ca@C82, and four isomers of La@C82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.

AB - The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C72, six isomers of Ca@C74, nine isomers of Ca@C82, and four isomers of La@C82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.

KW - Bonding and stability

KW - Carbon-based nanoscience

KW - Gibbs-energy evaluations

KW - Metallofullerenes

KW - Optimized syntheses

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