Effect of the charge state on the structure of the Au60 cluster

This manuscript outlines a DFT-D study of a neutral and charged Au-60 cluster. The neutral structure features an I-symmetry, while 1-, 1+, and 2+ charge states result in a structure with C-s 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.

Automated summary

This manuscript presents a DFT-D study on neutral and charged Au-60 clusters, revealing differences in compactness among them. A polyhedral approach was used to analyze their structure in terms of tetrahedral and octahedral building blocks, alongside calculating their IR/Raman spectra for distinction.