Table 2
Thermodynamic values of all PAH-C60 adducts.
| Mono-adduct | Bis-adduct | Tris-adduct | |||||
|---|---|---|---|---|---|---|---|
| PAH | Model | Eb | ΔGf(I) | Model | ΔGf (II) | Model | ΔGf (III) |
| In | 1InC60′ | −0.11 | −1.015 | 2InC60 a | −0.976 | 3InC60 a | −0.953 |
| 2InC60 b | −1.010 | ||||||
| 2InC60 c | −0.978 | 3InC60 b | −0.974 | ||||
| Iyl | 1IylC60′ | 0.35 | 1.000 | 2IylC60 g | 1.820 | 3IylC60 c | 1.052 |
| 2IylC60 f | 1.022 | 3IylC60 d | 1.075 | ||||
| 1IylC60* | −0.46 | 0.102 | 2IylC60 e | −0.056 | |||
| 2IylC60 d | 0.075 | 31ylC60 e | −0.064 | ||||
| An | 1AnC60 | −0.49 | 0.121 | 2AnC60 h | 0.124 | 3AnC60 f | 0.183 |
| 3AnC60 g | 0.154 | ||||||
| Tn | 1TnC60 | −0.33 | −3.261 | 2TnC60 i | −2.389 | ||
| Pn | 1PnC60 | −1.05 | −0.426 | ||||
Notes. Gibb’s free energy of formation per PAH unit (ΔGf) for each of the PAH-C60 adducts studied here (Figures 4, B.1, and C.1). The binding energies (Eb) for the mono-adducts are also indicated. Each ΔGf value corresponds to the sequential reaction pathways (I-III). All energies are described in eV units.
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