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

30 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)71-77
Number of pages7
JournalMolecular Simulation
Volume31
Issue number2-3
DOIs
StatePublished - Feb 15 2005

Fingerprint

Gibbs free energy
Isomers
isomers
Quantum Chemistry
Fullerenes
Energy
Statistical Mechanics
Density Functional
Entropy
Quantum chemistry
Statistical mechanics
Motion
energy
quantum chemistry
Approximation
statistical mechanics
fullerenes
Density functional theory
Enthalpy
enthalpy

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Gibbs energy-based treatment of metallofullerenes : Ca@C72, Ca@C74, Ca@C82, and La@C82. / Slanina, Zdeněk; Adamowicz, Ludwik; Kobayashi, Kaoru; Nagase, Shigeru.

In: Molecular Simulation, Vol. 31, No. 2-3, 15.02.2005, p. 71-77.

Research output: Contribution to journal › Article

Slanina, Z, Adamowicz, L, Kobayashi, K & Nagase, S 2005, 'Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82', Molecular Simulation, vol. 31, no. 2-3, pp. 71-77. https://doi.org/10.1080/08927020412331308458
Slanina Z, Adamowicz L, Kobayashi K, Nagase S. Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82. Molecular Simulation. 2005 Feb 15;31(2-3):71-77. https://doi.org/10.1080/08927020412331308458
Slanina, Zdeněk ; Adamowicz, Ludwik ; Kobayashi, Kaoru ; Nagase, Shigeru. / Gibbs energy-based treatment of metallofullerenes : Ca@C72, Ca@C74, Ca@C82, and La@C82. In: Molecular Simulation. 2005 ; Vol. 31, No. 2-3. pp. 71-77.
@article{c5008a4b626e4694b49c4689d7f41cc1,
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 = "Zdeněk Slanina and Ludwik Adamowicz and Kaoru Kobayashi and Shigeru Nagase",
year = "2005",
month = "2",
day = "15",
doi = "10.1080/08927020412331308458",
language = "English (US)",
volume = "31",
pages = "71--77",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor and Francis Ltd.",
number = "2-3",

}

TY - JOUR

T1 - Gibbs energy-based treatment of metallofullerenes

T2 - Ca@C72, Ca@C74, Ca@C82, and La@C82

AU - Slanina, Zdeněk

AU - Adamowicz, Ludwik

AU - Kobayashi, Kaoru

AU - Nagase, Shigeru

PY - 2005/2/15

Y1 - 2005/2/15

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

UR - http://www.scopus.com/inward/record.url?scp=12344321659&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=12344321659&partnerID=8YFLogxK

U2 - 10.1080/08927020412331308458

DO - 10.1080/08927020412331308458

M3 - Article

VL - 31

SP - 71

EP - 77

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 2-3

ER -

Access to Document