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Here we present the spin-crossing mechanism of oxygen dissociation on gold and gold-doped clusters based on spin–polarized DFT/PBE level in the scalar–relativistic approach. The models presented the special fragments of mono- and bimetallic nanoparticles: the low-coordinated Au sites (Au20, Au8), Ag or Pd residue on the flat gold terraces (Au19Ag, Au16Ag4, Au19Pd, Au7Pd), Ag atoms segregated on Au(111) surface at the low-coordinated top and edge sites (Au4Ag16), Au atom separating of the multi-atomic Ag or Pd sites (AuAg19, AuPd7), and the low-coordinated Ag or Pd sites (Ag20, Pd8).