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The Journal of Chemical Physics





DOI of Original Publication



Originally published at

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October 2015


The electronic structures of CuBO2 , Cu(BO2)2 , Cu2(BO2), and Cu2(BO2)2 clusters were investigated using photoelectron spectroscopy. The measured vertical and adiabatic detachment energies of these clusters revealed unusual properties of Cu(BO2)2 cluster. With an electron affinity of 5.07 eV which is larger than that of its BO2 superhalogen (4.46 eV) building-block, Cu(BO2)2 can be classified as a hyperhalogen. Density functional theory based calculations were carried out to identify the ground stategeometries and study the electronic structures of these clusters. Cu(BO2) and Cu(BO2)2 clusters were found to form chainlike structures in both neutral and anionic forms. Cu2(BO2) and Cu2(BO2)2 clusters, on the other hand, preferred a chainlike structure in the anionic form but a closed ringlike structure in the neutral form. Equally important, substantial differences between adiabatic detachment energies and electron affinities were found, demonstrating that correct interpretation of the experimental photoelectron spectroscopy data requires theoretical support not only in determining the ground stategeometry of neutral and anionic clusters, but also in identifying their low lying isomers.


Feng, Y., Xu, H.G., Zheng, W., et al. Structures and photoelectron spectroscopy of Cu n (BO2) m − (n, m = 1, 2) clusters: Observation of hyperhalogen behavior. The Journal of Chemical Physics 134, 094309 (2011). Copyright © 2011 AIP Publishing LLC.

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