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Calculated HOMO-LUMO, Energy gap, Electrophilicity, chemical potential, chemical hardness and softness of studied quantum dots in isolated state.
| Surfaces | HOMO/eV | LUMO/eV | Eg/eV | μ | Ω | η | S |
|---|---|---|---|---|---|---|---|
| QD-CCC | -5.72 | -1.72 | 3.461 | 1.730 | 0.748 | 2.000 | 0.220 |
| QD-NBC | -5.11 | -2.32 | 2.789 | 1.394 | 0.697 | 1.394 | 0.358 |
| QD-NBS | -4.61 | -2.33 | 2.274 | 1.137 | 0.568 | 1.137 | 0.439 |
