Quantum chemical values of GO and GO–Ti, model, rutile TiO2.
S. no. | HOMO (eV) | LUMO (eV) | ΔE (eV) | χ (eV) | η (eV) | σ (eV) | ω |
---|---|---|---|---|---|---|---|
GO | 5.0327 | 1.3436 | 3.6894 | 3.1881 | 1.8445 | 0.5421 | 2.7551 |
Ti–C | 7.3236 | 1.8405 | 5.4831 | 4.5820 | 2.7415 | 0.3641 | 3.8291 |
GO–Ti | 3.3774 | 1.9518 | 1.4256 | 2.4015 | 0.7128 | 1.4256 | 4.0450 |