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Abstract We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an α-Fe 2 O 3 (0001) surface using density functional theory (DFT). We found the significant… Click to show full abstract
Abstract We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an α-Fe 2 O 3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation–π interactions between the aromatic rings and the Fe 2 O 3 surface, and the electrostatic interactions between the O atom of the hydroxyl group and the Fe atoms of the Fe 2 O 3 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.
Journal Title: Journal of Industrial and Engineering Chemistry
Year Published: 2017
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