This manuscript outlines a DFT-D study of a neutral and charged Au60 cluster. The neutral structure features an I-symmetry, while 1-, 1+, and 2+ charge states result in a structure with Cs symmetry. The main difference among neutral and charged clusters is their compactness and we used a polyhedral approach to analyze their structure in terms of tetrahedral and octahedral building blocks. Moreover, we calculated their IR/Raman spectra to distinguish among them.
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Jacobo-Fernández et al. (2020) studied this question.
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