Anion-radical oxygen centers in small (AgO)n clusters: density functional theory predictions

TL;DR

This study uses density functional theory to predict the presence of anion-radical oxygen centers in small silver oxide clusters, revealing their magnetic properties and the influence of oxygen content.

Contribution

It provides the first DFT-based predictions of anion-radical oxygen centers in small AgO clusters and analyzes their magnetic characteristics.

Findings

AgO clusters are ferromagnetic with spin density on oxygen centers.

Ag2O clusters lack unpaired electrons in the ground state.

Higher O/Ag ratio correlates with increased spin density at oxygen.

Abstract

Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers. In contrast to these clusters, the Ag2O model cluster have no unpaired electrons in the ground state. The increased O/Ag ratio in the oxide particles is proved to be responsible for the spin density at oxygen centers.