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
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
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
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U2 - 10.1080/08927020412331308458
DO - 10.1080/08927020412331308458
M3 - Article
AN - SCOPUS:12344321659
VL - 31
SP - 71
EP - 77
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 2-3
ER -