Energy gap, HOMO, LUMO, potential (μ), hardness (η), electronegativity (χ), index of electrophilicity (ω), index of softness (σ), maximal charge acceptance (ΔNmax) and the energy change (ΔE) values (in eV) of graphene, CdO and their resultant complex estimated at the DFT, B3LYP with LANL2DZ basis set.
| System | E HOMO (eV) | E LUMO (eV) | E gap (eV) | μ (eV) | η (eV) | χ (eV) | ω (eV) | σ (eV) | ΔNmax (eV) | ΔE (eV) | Total energy (eV) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| G–CdO | −5.042 | −2.861 | 2.182 | −3.952 | 1.091 | 3.952 | 8.516 | 0.917 | 3.623 | −8.516 | −31789.8 |
| CdO | −5.625 | −3.729 | 1.896 | −4.677 | 0.948 | 4.677 | 10.371 | 1.055 | 4.934 | −10.371 | −6707.2 |
| G | −5.653 | −1.627 | 4.026 | −3.640 | 2.013 | 3.640 | 13.335 | 0.497 | 1.808 | −13.335 | −25082.1 |