Icosahedral transition metal clusters (M13, M = Fe, Ni, and Cu) adsorbed on graphene quantum dots, a DFT study

Abstract We report a first-principles investigation of metal clusters (Ni 13, Cu13 and Fe13 ) adsorbed on pristine and defective graphene quantum dots (QDs). It was observed that the presence of one vacancy in the QD increased the binding energy of the metal cluster as well as the electronic conductivity of the graphene. Among the metal clusters, the Cu 13 cluster produced the highest electrical conductivity on graphene and the lowest values of binding energies, which in turn, favored the chemical reactivity of the graphene QDs. Furthermore, the types of bonds produced between the metal clusters and the pristine or defective graphene were analyzed with the electron localized function (ELF) and non-covalent interaction (NCI) plots. The calculations presented here give an insight about the electronic and chemical properties of graphene interacting with metal clusters which are of interest for catalytic applications.