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

Abstract

Herein, the superatomic characteristics of the favorable global minima of electron precise clusters are evaluated, 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 ten-electron 1S²1P ${}_{x,y}^4$ 1D ${}_{xy,x^2-y^2}^4$ 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 exhibits diatropic ring currents and long-range shielded regions, supporting the respective planar- and 3D aromatic character. Hence, further planar and 3D 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.