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

Area of Science:

• Computational chemistry and materials science.
• Investigating electronic structures and properties of atomic clusters.

Background:

• Electron precise clusters are crucial in catalysis and materials science.
• Understanding superatomic characteristics is key to designing stable, reactive species.

Purpose of the Study:

• To evaluate superatomic characteristics of electron precise clusters.
• To identify stable cluster species with catalytic reactive sites and aromaticity.
• To explore planar and spherical cluster relationships for potential applications.

Main Methods:

• Theoretical evaluation of global minima in electron precise clusters.
• Analysis of electronic shell structures, including planar and spherical configurations.
• Assessment of catalytic reactive sites and aromatic character.

Main Results:

• Ag6Ru exhibits a ten-electron planar superatomic electron shell structure (1S²1P⁴1D⁴).
• Ag10Ru displays a spherical 18-electron structure (1S²1P⁶1D¹⁰), related to the planar cluster.
• Both clusters show diatropic ring currents and shielded regions, indicating planar and 3D aromaticity, with seven and ten reactive sites respectively.

Conclusions:

• The study rationalizes the relationship between planar and spherical electron precise clusters.
• Identified stable clusters possess inherent aromaticity and catalytic reactive sites.
• Findings can guide the development of new catalysts, such as for the oxygen reduction reaction.