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 language | English (US) |
|---|---|
| Pages (from-to) | 243-250 |
| Number of pages | 8 |
| Journal | Journal of Computational Methods in Sciences and Engineering |
| Volume | 6 |
| Issue number | 1-4 |
| State | Published - 2006 |
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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 journal › Article
}
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 -