Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an α-Fe2O3 (0001) surface

We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an alpha-Fe2O3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation-pi interactions between the aromatic rings and the Fe2O3 surface, and the electrostatic interactions between the 0 atom of the hydroxyl group and the Fe atoms of the Fe2O3 surface. Upon adsorption of the epoxy adhesive, local density of states (LDOS) analysis reveals an overall broadening of peaks as well as band gap narrowing, indicating that changes to the electronic properties of the surface occur along with charge transfer. Published by Elsevier B.V. on behalf of The Korean Society of Industrial and Engineering Chemistry.