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

Abstract

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 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.