Configurations, electronic and magnetic properties of small-sized iron clusters on the graphdiyne surface

Using first-principles calculations, we have investigated the growth mode, magnetic and electronic properties of Fen clusters (n=1–10,13) on graphdiyne (GDY) surface. The small-size Fen with n≤3 clusters adsorbed on the surface of GDY favor a planar configuration and other clusters with n>3 have three-dimensional structures. The original morphology was maintained upon adsorption on the GDY surface. The Fen clusters with n=3–6,13 tend to bind with the surface with the lower adsorption energy. The relative stability of Fen clusters was not changed upon the adsorption. The remarkable charge transfers from the neighboring Fe atoms to the GDY surface account for the strong interactions of Fen with GDY. The magnetic moments of the adsorbed clusters were significantly reduced compared with free clusters. The adsorption of Fen clusters improves the conductivity of GDY.