Calculated Temperature Development of the Relative Stabilities of Yb@C82 Isomers
| Autor: | Naomi Mizorogi, Shyi-Long Lee, Takeshi Akasaka, Zdeněk Slanina, Shigeru Nagase, Xing Lu, Mitsuaki Suzuki, Filip Uhlík |
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| Rok vydání: | 2014 |
| Předmět: |
One half
Chemistry Organic Chemistry Thermodynamics Atomic and Molecular Physics and Optics Gibbs free energy symbols.namesake Computational chemistry Physics::Atomic and Molecular Clusters symbols General Materials Science Development (differential geometry) Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Fullerenes, Nanotubes and Carbon Nanostructures. 22:147-154 |
| ISSN: | 1536-4046 1536-383X |
| DOI: | 10.1080/1536383x.2013.794345 |
| Popis: | Relative concentrations of the nine IPR-based (isolated-pentagon-rule) isomers of Yb@C82 are computed from the Gibbs energy derived from partition functions supplied with parameters from density functional theory calculations. A good agreement with experiment is found at elevated temperatures where the Yb-endohedrals based on the C 2v ;9 and Cs (c);6 C82 cages exhibit comparable concentrations while the third observed species based on the C 2(c);5 cage has about one half of their populations though still a significant presence. The result is somewhat sensitive to the partition-function description. |
| Databáze: | OpenAIRE |
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