▎ 摘　　要

The structures and properties of icosahedral Co13-xCux (x = 0-13) nanoclusters and their interaction with pyridinic N-3-doped graphene (PNG) nanoflake were studied using auxiliary density functional theory. First, the spin multiplicity, harmonic frequency, spin magnetic moment per atom, average bond length (ABL), vertical ionization potential (VIP), vertical electron affinity (VEA), and chemical hardness (eta) of the icosahedral Co13-xCux (x = 0-13) nanoclusters were investigated. Subsequently, the Co13-xCux (x = 0-13) nanoclusters were supported on PNG nanoflake and their interaction energies (E-int) and charge transfers were computed. The spin multiplicity and spin magnetic moment per atom decrease as the quantity of Co atoms diminishes in the Co13-xCux (x = 0-13) nanoclusters revealing that the magnetic behavior is dependent on the quantity of Co atoms in the Co13-xCux nanoclusters, whereas the ABL values raise as the number of Cu atoms increases in Co13-xCux (x = 0-13) nanoclusters. The Co9Cu4 and Co8Cu5 nanoclusters present the smallest. confirming the minor electronic stabilities for these systems. On the interaction between Co13-xCux (x = 0-13) nanoclusters and PNG nanoflake, charge transfer occurs from the nanoclusters to the PNG nanoflake. This study demonstrated that PNG nanoflake is an adequate material to stabilize the Co13-xCux (x = 0-13) nanoclusters.