Structures and electronic properties of Cu_mCo_nO₂(m + n = 2–7) clusters

ABSTRACT

A theoretical study was carried out of Cu_mCo_nO₂(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.

KEYWORDS:

• O₂ adsorption
• structures and stability
• electronic properties
• density functional theory

Additional information

Funding

This project was supported by Postgraduate Research & Practice Innovation Program of Jiangsu Province (grant number KYCX17_1838).