Table 2.
Energetic, electronic and stability parameters of FPV drug, metal (Cr, Fe, Ni) doped fullerene and FPV…CrC59, FPV…FeC59, and FPV…NiC59 complexes
| Molecules | Eg(eV) | μ(eV) | Ƞ(eV) | Ead(eV) | ω(eV) | ΔNmax | σ (eV) | ECT |
|---|---|---|---|---|---|---|---|---|
| FPV | 7.10 | − 5.09 | 3.55 | 3.64 | 1.43 | 0.28 | ||
| CrC59 | 4.10 | − 4.36 | 2.05 | 4.64 | 2.17 | 0.48 | ||
| CrC59…FPV | 4.08 | − 4.35 | 2.04 | − 1.96 | 4.44 | 2.22 | 0.49 | − 2.70 |
| FeC59 | 4.20 | − 4.56 | 2.10 | 5.02 | 2.13 | 0.47 | ||
| FeC59…FPV | 4.11 | − 4.55 | 2.05 | − 2.16 | 5.05 | 2.13 | 0.48 | − 2.79 |
| NiC59 | 3.71 | − 4.86 | 1.86 | 6.34 | 2.61 | 0.53 | ||
| NiC59…FPV | 3.48 | − 4.16 | 1.74 | − 9.08 | 4.97 | 2.39 | 0.57 | − 2.96 |