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Issue 31, 2018
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Structural and bonding properties of Cu3O3 and Cu3O4 clusters: anion photoelectron spectroscopy and density functional calculations

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Abstract

The structural and electronic properties of Cu3O3 and Cu3O4 were investigated using mass-selected anion photoelectron spectroscopy in combination with density functional theoretical calculations. The vertical detachment energies of Cu3O3 and Cu3O4 were measured to be 3.48 ± 0.08 and 3.54 ± 0.08 eV, respectively. Their geometrical structures were determined by comparison of the theoretical calculations with the experimental results. The most stable structure of Cu3O3 can be characterized as a C3v symmetric six-membered ring structure with alternating Cu–O bonds, in which the plane of the three O atoms is slightly above that of the three Cu atoms. The most stable structure of Cu3O4 can be viewed as a Cs symmetric seven-membered ring with a peroxo unit. The bond order and molecular orbital analyses indicate that the Cu–Cu interactions in Cu3O3 and Cu3O4 are weak. The calculated NICS(0) and NICS(1) values of Cu3O3 are −25.0 ppm and −19.2 ppm, respectively, and those of Cu3O4 are −18.6 ppm and −10.5 ppm, respectively, indicating that they both are significantly aromatic.

Graphical abstract: Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations

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Publication details

The article was received on 24 May 2018, accepted on 22 Jul 2018 and first published on 23 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03302A
Citation: Phys. Chem. Chem. Phys., 2018,20, 20622-20628
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    Structural and bonding properties of Cu3O3 and Cu3O4 clusters: anion photoelectron spectroscopy and density functional calculations

    X. Xu, B. Yang, Z. Wei, G. Cao, H. Xu and W. Zheng, Phys. Chem. Chem. Phys., 2018, 20, 20622
    DOI: 10.1039/C8CP03302A

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