Boron as intruder in planar gold clusters. How does its presence modify reactivity?

In this paper, our main objective is to analyze the effect of one boron atom on the properties of gold clusters. To this end, a density functional study of gold–boron clusters is carried out. Gold–boron clusters are obtained by substituting one gold atom with one boron atom in planar gold clusters consisting of up to nine atoms. The systems being studied (AuN (with N = 2–8)) are investigated using the electron donor–acceptor electronegativities and the electrostatic potential surface (EPS). In order to investigate the influence of the boron atom on the reactivity of gold clusters, the reaction of gold–boron clusters with H+, OH and OH− was analyzed in terms of Gibbs free energies, and compared with the reactivity of pure gold clusters. Generally, gold–boron clusters represent better electron donors than gold clusters, and the presence of the boron atoms enhances the reactivity of the clusters. The active sites of Au clusters are Au while those of AuNB clusters are the B atoms. This is important for future applications of these systems.