Computations of endohedral fullerenes: The Gibbs energy treatment

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.

Original languageEnglish (US)
Pages (from-to)243-250
Number of pages8
JournalJournal of Computational Methods in Sciences and Engineering
Volume6
Issue number1-4
StatePublished - 2006

Fingerprint

Fullerenes
Gibbs free energy
Quantum Chemistry
Quantum chemistry
Statistical mechanics
Energy
Statistical Mechanics
Density Functional
Isomers
Density functional theory
Stabilization
Temperature
Model

ASJC Scopus subject areas

  • Computer Science Applications
  • Computational Mathematics
  • Engineering(all)

Cite this

Computations of endohedral fullerenes : The Gibbs energy treatment. / Slanina, Zdeněk; Uhlik, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: Journal of Computational Methods in Sciences and Engineering, Vol. 6, No. 1-4, 2006, p. 243-250.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlik, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / Computations of endohedral fullerenes : The Gibbs energy treatment. In: Journal of Computational Methods in Sciences and Engineering. 2006 ; Vol. 6, No. 1-4. pp. 243-250.
@article{3f19df3640434801ad5f4dfe28ee58f7,
title = "Computations of endohedral fullerenes: The Gibbs energy treatment",
abstract = "The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.",
author = "Zdeněk Slanina and Filip Uhlik and Lee, {Shyi Long} and Ludwik Adamowicz and Shigeru Nagase",
year = "2006",
language = "English (US)",
volume = "6",
pages = "243--250",
journal = "Journal of Computational Methods in Sciences and Engineering",
issn = "1472-7978",
publisher = "IOS Press",
number = "1-4",

}

TY - JOUR

T1 - Computations of endohedral fullerenes

T2 - The Gibbs energy treatment

AU - Slanina, Zdeněk

AU - Uhlik, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Nagase, Shigeru

PY - 2006

Y1 - 2006

N2 - The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.

AB - The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.

UR - http://www.scopus.com/inward/record.url?scp=51349168301&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=51349168301&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:51349168301

VL - 6

SP - 243

EP - 250

JO - Journal of Computational Methods in Sciences and Engineering

JF - Journal of Computational Methods in Sciences and Engineering

SN - 1472-7978

IS - 1-4

ER -