Naphthalene adsorptions on graphene using Cr/Cr2/Fe/Fe2 linkages: Stability and spin perspectives from first-principles calculations

We present a first-principles study of naphthalene adsorption on graphene via coordination bonds with Cr/Cr2/Fe/Fe2. The obtained structures possess great binding stability, and the geometry alignment of C10H8 is distorted. Especially, the use of Cr/Fe dimer further enhances the binding stability of C10H8 on graphene. From binding energy analysis, the adsorption of C10H8 on metal–graphene is observed to be more favorable than the adsorption of metal–C10H8 on graphene. When empirical dispersion corrections are introduced, the binding energy is improved by 0.78–1.40 eV. Interestingly, various degrees of magnetism are observed with respect to the metal identity, atom/dimer utilization, and bonding interactions.