Evaluating Aromaticity in Ag6Ru and Ag10Ru as Electron Precise Superatom Clusters.

Abstract

In this work, we evaluate the superatomic characteristics of the favorable global minima of electron precise clusters, leading to stable species featuring catalytic reactive sites and inherent aromaticity in both planar and spherical realms. The results show that Ag6Ru exhibits an electron precise 10-electron 1S21Px,y41Dxy,x2-y24 planar superatomic electron shell structure, related to the 1S21P61D10 18-electron structure of the spherical Ag10Ru cluster, involving seven and ten reactive sites. The favorable electronic structure in such related clusters exhibit diatropic ring currents and long-range shielded regions, supporting the respective planar- and three- dimensional aromatic character. Hence, further planar and three-dimensional relationship between electron precise clusters may trigger a fundamental rationalization in finding stable and useful targets for undergoing catalytic activity for reactions such as oxygen reduction reaction, extending similarities between different cluster shapes at certain sizes.