Abstract
Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 17-21 |
| Number of pages | 5 |
| Journal | Molecular Simulation |
| Volume | 34 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 1 2008 |
Keywords
- Carbon-based nanotechnology
- Gibbs-energy evaluations
- Metallofullerenes
- Optimized syntheses
- Saturated metal vapors
- Stability islands
ASJC Scopus subject areas
- Chemistry(all)
- Information Systems
- Modeling and Simulation
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics
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Slanina, Z., Uhlík, F., Lee, S. L., Adamowicz, L., & Nagase, S. (2008). Computational screening of metallofullerenes for nanoscience: Sr@C74. Molecular Simulation, 34(1), 17-21. https://doi.org/10.1080/08927020701832173