Table 5 Quantum chemical parameters of Cu: ZnO NPs.
Quantum Chemical parameters | |
|---|---|
HOMO | -2.4 |
LUMO | 0.6 |
band gap energy (ΔE) | 2.9 |
Ionization potential (IP) | -0.6 |
Electron Affinity (EA) | 2.3 |
Hardness (\(\eta\)) | 1.5 |
Electronegativity (\(\chi\)) | 0.9 |
Absolute softness σ | 0.66667 |
Global softness S | 0.33333 |
Mulliken electronegativity X | 0.9 |
Chemical potential, Pi | -0.9 |
Electrophilicity index, ω | 0.27 |
