Structures and electronic properties of Cu <i> <sub/>m</sub></i> Co <i> <sub/>n</sub></i> O <sub/>2</sub> ( <i>m</i> ? <i>+</i> ? <i>n</i> ?=?2–7) clusters

摘要： 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 Δ2E 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.