Theoretical investigation about the interactions of Bis-GMA molecule with h-BN monolayer

In this study, we have carried out Density Functional Theory (DFT) based calculations to investigate the adsorption of Bis-GMA molecule which is a dental monomer, onto the surface of hexagonal Boron-Nitride (h-BN) monolayer. Based on the obtained results, it was found that the Bis-GMA molecule has been attached onto the surface of h-BN monolayer with the binding energy of about -0.33 eV which is in the range of reported energies in physisorption. Moreover, exploring the electronic properties of the system upon the adsorption process have revealed that the h-BN monolayer has preserved its intrinsic large band-gap semi-conducting properties as the Bis-GMA molecule bound the surface. The results of the present work seem to be very useful in providing deep insight about interface interactions between biologically relevant molecules and inorganic nanostructures and are expected to have profound contribution for future experimental investigations in the field of bio-inorganic interface interactions.

Keywords:

DFT , Adsorption , h-BN , Bis-GMA , Interface