Structures and electronic properties of CumConO2(m + n = 2–7) clusters. Issue 3 (11th February 2019)

• Record Type: Journal Article
• Authors: Huo, Peiying; Zhang, Xiurong; Gao, Kun; Yu, Zhicheng
• Is Part Of: Molecular simulation. Volume 45:Issue 3(2019)
• Page Start: 199
• Page End: 206
• Publication Date: 2019-02-11
• Subjects: O2 adsorption -- structures and stability -- electronic properties -- density functional theory; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2018.1552954
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: A theoretical study was carried out of Cu m Co n O2 (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 CuCo3 O2 cluster is obviously the smallest, indicating that its thermodynamic stability is the worst. While Cu6 CoO2 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.