Investigating the electronic properties of graphene oxide functionalized with benzoic acid

Abstract

Abstract This study employs density functional theory (DFT) to investigate the intricate non-covalent interactions between graphene oxide (GO) and benzoic acid (BA), offering a crucial theoretical foundation for the rational design of advanced GO-based composites. Using the B3LYP/6-31 g(d, p) model, we’ve demonstrated that the functionalization of GO with one or two units of BA leads to a remarkable modification of its electronic properties. Our findings reveal a complex, multifaceted interaction characterized by hydrogen bonding, dative bonding, and π-π stacking, as confirmed by Molecular Electrostatic Potential (MESP) and Quantum Theory of Atoms in Molecules (QTAIM) analyses. This synergistic bonding mechanism alters the electronic structure, leading to a modified HOMO-LUMO gap and enhanced charge transfer. The Density of States (DOS) analysis confirms the creation of new hybrid orbital features and a reduction in electrical conductivity, which is a key property for many electronic applications. Furthermore, the calculated infrared (IR) and Raman spectra corroborate the formation of these new composite structures. These results provide fundamental insights into the tunable electronic properties of GO/BA composites, making them highly promising for applications requiring precise control over charge transport. This work lays the groundwork for the development of next-generation sensors, catalysts, and electronic devices by showing how simple molecular functionalization can unlock new functionalities in graphene-based materials.