LAUSR

We perform density functional theory calculations to investigate the adsorption properties of diphenylalanine on pristine graphene. We use PBE exchange–correlation functional with corrections for van der Waals interactions (PBE-D3) during the calculations. The formation of the diphenylalanine/graphene complexes is favourable energetically in all cases. The well-known pristine graphene’s semi-metallic nature is modified when the diphenylalanine molecule adsorbs. One can observe, through the analysis of the adsorption energy, that the strongest interaction is the one in which diphenylalanine adsorbs on graphene through offset aromatic interactions. The results obtained here can provide useful guidance in designing novel hybrid organic/inorganic materials for many biomedical applications.