▎ 摘　　要

We present a first-principles study of naphthalene adsorption on graphene via coordination bonds with Cr/Cr-2/Fe/Fe-2. 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. (C) 2014 Elsevier B.V. All rights reserved.