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Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are performed to investigate the geometric and electronic structures and chemical bonding of a series of Cu-doped zinc oxide clusters: Cu<i>_n</i>Zn₃O₃ (<i>n</i> = 1–4). The structural evolution of Cu<i>_n</i>Zn₃O₃ (<i>n</i> = 1–4) clusters may reveal the aggregation behavior of Cu atoms on the Zn₃O₃ cluster. The planar seven-membered ring of the CuZn₃O₃ cluster plays an important role in the structural evolution; that is, the Cu atom, Cu dimer (Cu₂) and Cu trimer (Cu₃) anchor on the CuZn₃O₃ cluster. Additionally, it is found that Cu<i>_n</i>Zn₃O₃ clusters become more stable as the Cu content (<i>n</i>) increases. Bader charge analysis points out that with the doping of Cu atoms, the reducibility of Cu aggregation (Cu<i>_n</i>₋₁) on the CuZn₃O₃ cluster increases. Combined with the d-band centers and the surface electrostatic potential (ESP), the reactivity and the possible reaction sites of Cu<i>_n</i>Zn₃O₃ (<i>n</i> = 1–4) clusters are also illustrated.