Evaluating Aromaticity in AgRu and AgRu as Electron-Precise Superatom Clusters.

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 AgRu exhibits an electron-precise ten-electron 1S1P 1D planar superatomic electron shell structure, related to the 1S1P1D 18-electron structure of the spherical AgRu 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.