Table 3. Ionization Potential (I), Electron Affinity (A), Chemical Hardness (η), Chemical Potential (μ), Softness (S), and Electrophilicity (ω) of Different Systems.
| systems | I (eV) | A (eV) | η (eV) | μ (eV) | S (eV–1) | ω (eV) |
|---|---|---|---|---|---|---|
| Cu | 5.98 | 0.67 | 2.66 | –3.33 | 0.19 | 2.08 |
| BN | 7.71 | 0.87 | 3.42 | –4.29 | 0.15 | 2.70 |
| BN–COCl2 (G1) | 7.53 | 2.09 | 2.72 | –4.81 | 0.18 | 4.25 |
| BN–COCl2 (G2) | 7.62 | 2.02 | 2.80 | –4.82 | 0.18 | 4.15 |
| BN–COCl2 (G3) | 7.58 | 1.87 | 2.86 | –4.73 | 0.18 | 3.91 |
| Cu–BN (A1) | 4.85 | 1.72 | 1.57 | –3.29 | 0.32 | 3.45 |
| Cu–BN–COCl2 (B1) | 4.84 | 1.97 | 1.44 | –3.41 | 0.35 | 4.04 |
| Cu–BN (A2) | 4.89 | 1.83 | 1.53 | –3.36 | 0.33 | 3.76 |
| Cu–BN–COCl2 (B2) | 4.78 | 2.50 | 1.14 | –3.64 | 0.44 | 5.81 |