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
U2 - 10.3233/jcm-2006-61-420
DO - 10.3233/jcm-2006-61-420
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 -