Structural and Electronic Properties, Isomerization, and NO Dissociation Reactions on Au, Ag, Cu Clusters

Abstract

Atomic clusters generally possess many structural isomers due to the degrees of freedom. Conventional theoretical studies begin by searching stable structures for clusters followed by analyzing the electronic properties for the lowest energy isomer. Recent development in structural and chemical reaction pathway search technique allows us to investigate isomerization among low-energy isomers, as well as catalytic properties of a cluster considering the structural isomers in addition to the lowest energy one. In this study, we focus on small Au, Ag, and Cu clusters to study the stable structures, isomerization between these isomers, and NO dissociation reaction catalyzed by these clusters. We find that isomerization in Au and Ag is relatively easier than Cu, corresponding to the Mohs hardness scale of their bulk counterparts. As for the NO dissociation reaction, Au and Ag have low activity, while Cu has higher activity, suggesting the potential applications toward low-cost abundant catalysts for three-way catalysis.