Structures and electronic properties of CumConO2(m + n = 2–7) clusters

A theoretical study was carried out of CumConO2(2 ≤ m + n ≤ 7) clusters using density functional method. O2 molecules are adsorbed at top sites. After adsorption, O2 molecules are activated. The Δ2 E value of CuCo3O2 cluster is obviously the smallest, indicating that its thermodynamic stability is the worst. While Cu6CoO2 displays stronger chemical stability. Charge transfer from Cu–Co to anti-bonding orbital of O2, which leads to O–O getting longer. The Mulliken charge population and PDOS analysis are also discussed.