Computational investigation about the adsorption of dental monomer Bis-GMA onto graphene monolayer

Density Functional Theory (DFT) based calculations have been performed to understand theadsorption properties of Bis-GMA onto the graphene monolayer. Results demonstrated that the Bis-GMAmolecule has been physically adsorbed onto the surface of graphene monolayer with the adsorption energyof about -0.74 eV. Moreover, exploring the electronic properties of the system upon the adsorption processhave revealed that the graphene monolayer has preserved its intrinsic electronic properties as the Bis-GMA molecule bound to the surface. The results of the present work seem to be very useful in providingdeep insight about interface interactions between biologically relevant molecules and carbonicnanostructures and are hoped to aid future experimental investigations in this topic.

کلیدواژه ها:

DFT ، Adsorption ، Graphene ، Bis-GMA