Table 4 B3LYP/LANL2DZ-calculated global reactivity descriptors for studied structures.
From: On the analyses of graphene oxide/polypyrrole/zinc oxide nanocomposites
Structure | I (eV) | A (eV) | η (eV) | S (eV⁻¹) | ω (eV) | χ (eV) |
|---|---|---|---|---|---|---|
Alanine | 0.63 | 6.09 | -3.36 | -2.73 | -0.37 | -2.06 |
GrO | 2.67 | 5.38 | -4.02 | -1.35 | -0.74 | -5.99 |
PPy | 0.46 | 4.72 | -2.59 | -2.13 | -0.47 | -1.57 |
GrO/PPy | 2.95 | 4.31 | -3.63 | -0.68 | -1.47 | -9.65 |
GrO/PPy/ZnO | 3.03 | 4.68 | -3.86 | -0.82 | -1.22 | -9.04 |
GrO/PPy/ZnO/COOH | 2.56 | 4.77 | -3.66 | -1.10 | -0.91 | -6.10 |
GrO/PPy/ZnO/NH₂ | 2.67 | 4.75 | -3.71 | -1.04 | -0.96 | -6.62 |
