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. 2019 Mar 14;9(15):8537–8545. doi: 10.1039/c9ra00106a

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