Calculations of the Energetics and Thermodynamics of Li@C60
Author Information
Author(s): Zdeněk Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase
Primary Institution: Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Japan
Hypothesis
The computations suggest that Lix@C60 species may be produced for small x values if the Li pressure is sufficiently enhanced.
Conclusion
The production yield of Li2@C60 in high-temperature synthesis is at least four orders of magnitude smaller than that of Li@C60, while Li3@C60 is at least two orders of magnitude lower than Li2@C60.
Supporting Evidence
- The computed energetics suggests that Lix@C60 species may be produced for small x values.
- The production yield of Li2@C60 is significantly lower than that of Li@C60.
- Encapsulation thermodynamics were evaluated using standard partition functions.
Takeaway
Scientists studied how lithium atoms can fit inside a special carbon structure called C60, and they found that it's much harder to make more than one lithium atom fit inside than just one.
Methodology
Calculations were performed using density-functional theory (DFT) treatments with B3LYP in standard basis sets.
Limitations
The basis set superposition error was not estimated, and the computational findings may not be precise enough.
Digital Object Identifier (DOI)
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