“…The graphite oxide GON has been modelled and optimized using density functional theory (DFT) with the Becke, three-parameter, Lee–Yang–Parr (B3LYP) functional and, the 6-31G(d,p) basis set level of theory, using the Jaguar module of the Schrödinger package [ 68 ]. These quantum chemical methods are extensively used to study physicochemical properties and to predict the adsorption centres of the GON responsible for the interaction with the metal surface [ 69 , 70 , 71 , 72 ]. In addition to the E HOMO (energy of the highest occupied molecular orbital) and the E LUMO ( energy of the lowest unoccupied molecular orbital) values, the DFT simulations make it possible to estimate other parameters, using Koopman’s theorem [ 73 , 74 ], such as: the energy gap (ΔE = E LUMO − E HOMO ), the electron affinity (A = −E LUMO ), the ionization potential (I = −E HOMO ), the electronic hardness of the molecule (η = (I − A)/2), the global softness of the molecule (σ = 1/2η), the electronegativity of the molecule (χ = (I + A)/2), and the chemical potential of the molecule (μ = −(I + A)/2).…”