Table 2.
presents the Ionization Potential (IP, eV), Electron Affinity (EA, eV), Chemical Potential (μ, eV), Global Hardness (η, eV), Global Softness (S, eV−1), and Electrophilic Index (ω, eV) for all systems calculated using the B3LYP-GD3BJ/def2tzvp level of theory.
| COMPLEXES | EHOMO | ELUMO | Band gap(eV) | IP (eV) | EA (eV) | σ(eV) | η(eV) | μ(eV) | ω(eV) | χ(eV) |
|---|---|---|---|---|---|---|---|---|---|---|
| Al12N12@Cu | −4.471 | −2.368 | 2.103 | 4.471 | 2.368 | 0.475 | 1.051 | −3.411 | 5.551 | 3.411 |
| Al12N12@Ni | −5.374 | −2.381 | 2.992 | 5.374 | 2.382 | 0.334 | 1.496 | −3.878 | 5.026 | 3.878 |
| Al12N12@Zn | −6.364 | −2.419 | 3.946 | 6.364 | 2.419 | 0.253 | 1.973 | −4.391 | 4.888 | 4.391 |
| FLU@Cu–Al12N12 | −3.823 | −3.557 | 0.267 | 3.823 | 3.556 | 3.742 | 0.134 | −3.681 | 50.951 | 3.681 |
| FLU@Ni–Al12N12 | −5.339 | −3.142 | 2.197 | 5.339 | 3.142 | 0.456 | 1.098 | −4.240 | 8.186 | 4.240 |
| FLU@Zn–Al12N12 | −5.661 | −2.729 | 2.932 | 5.661 | 2.729 | 0.341 | 1.467 | −4.196 | 6.002 | 4.196 |