Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics
Abstract
:1. Introduction
2. Calculations
3. Results and discussion
4. Conclusions
Acknowledgments
References
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Species | ΔEYx@Cn | ΔEYx@Cn/x |
---|---|---|
Li@C60 | −28.4 | −28.4 |
Li2@C60 | −51.1 | −25.6 |
Li3@C60 | −71.0 | −23.7 |
T (K) | KYx@Cn,p (atm−x) | pY,sat (atm) | ||
---|---|---|---|---|
Li@C60 | ||||
298.15 | 6.62×1017 | 3.52×10−23 | 2.33×10−5 | 1.0 |
1000 | 3.47×102 | 9.72×10−4 | 0.337 | 1.0 |
1500 | 3.05 | 0.467 | 1.42 | 1.0 |
2000
| 0.305
| 10.1
| 3.08
| 1.0
|
Li2@C60 | ||||
298.15 | 2.62×1027 | 3.52×10−23 | 3.24×10−18 | 1.39×10−13 |
1000 | 3.30 | 9.72×10−4 | 3.11×10−6 | 9.24×10−6 |
1500 | 7.47×10−4 | 0.467 | 1.63×10−4 | 1.15×10−4 |
2000
| 1.26×10−5 | 10.1
| 1.29×10−3 | 4.18×10−4 |
Li3@C60 | ||||
298.15 | 2.42×1036 | 3.52×10−23 | 1.05×10−31 | 4.52×10−27 |
1000 | 0.282 | 9.72×10−4 | 2.58×10−10 | 7.67×10−10 |
1500 | 2.72×10−6 | 0.467 | 2.77×10−7 | 1.95×10−7 |
2000 | 9.90×10−9 | 10.1 | 1.02×10−5 | 3.31×10−6 |
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Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Nagase, S. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics. Int. J. Mol. Sci. 2008, 9, 1841-1850. https://doi.org/10.3390/ijms9091841
Slanina Z, Uhlík F, Lee S-L, Adamowicz L, Nagase S. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics. International Journal of Molecular Sciences. 2008; 9(9):1841-1850. https://doi.org/10.3390/ijms9091841
Chicago/Turabian StyleSlanina, Zdeněk, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, and Shigeru Nagase. 2008. "Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics" International Journal of Molecular Sciences 9, no. 9: 1841-1850. https://doi.org/10.3390/ijms9091841