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Effect of the charge state on the structure of the Au60 cluster
Jimena M Jacobo-Fernández1, A Tlahuice-Flores
1Universidad Autónoma de Nuevo León, CICFIM-Facultad de Ciencias Físico-Matemáticas, San Nicolás de los Garza, NL 66455, Mexico. tlahuicef@gmail.com.
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 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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