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 language | English (US) |
|---|---|
| Pages (from-to) | 71-77 |
| Number of pages | 7 |
| Journal | Molecular Simulation |
| Volume | 31 |
| Issue number | 2-3 |
| DOIs | |
| State | Published - Feb 15 2005 |
Keywords
- Bonding and stability
- Carbon-based nanoscience
- Gibbs-energy evaluations
- Metallofullerenes
- Optimized syntheses
ASJC Scopus subject areas
- Chemistry(all)
- Information Systems
- Modeling and Simulation
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics
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Cite this
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, 31(2-3), 71-77. https://doi.org/10.1080/08927020412331308458