Investigation of a naked Ag7 cluster: configurations and spectral characteristics

Abstract

Configurations and spectra of Ag₇ clusters have been investigated using DFT/B3LYP. First, four stable structures of Ag₇ clusters have been obtained, which are composed of pentagons and triangles. The most stable one is the Ag₇-1 cluster that has one pentagon and ten triangles. The Wiberg bond index values of Natural Bond Orbital analysis and Raman spectra have verified the configurations of four clusters and the existence of pentagons and triangles. Second, Ag₇ nano-clusters have been synthesized in an experiment. From comparison of the absorbance spectra from the experiment and the data from calculations, we have confirmed that Ag₇-2 and Ag₇-4 molecules were the possible configurations of experimental products.