Gold–Hydrogen Analogy in Small–Sized Hydrogen–Doped Gold Clusters Revisited

The analogy between gold and hydrogen is a subject of long-standing debate. In the present work, we examine the validity of the gold-hydrogen analogy in a series of small-sized H-doped gold clusters, Aun-1 H with n varying between 2 and 10 and also investigate its dependence on the cluster size. Keeping in mind the importance of the role of structures, we make use of the genetic algorithm coupled with a density functional theory based method to exhaustively search and identify the energetically low-lying structures of each of the H-doped gold clusters. These lower energy structures of H-doped and pristine gold clusters are then employed to carry out the calculations of their electronic properties, stability analysis as well as their reactivity towards the adsorption and activation of CO and O2 molecules. Our study shows that in line with the gold-hydrogen analogy, both electronic properties and the adsorption/activation characteristics of H-doped gold clusters remain very similar to those of pristine gold clusters.