Abstract
Understanding the interaction of the passivating ligands with the clusters is definitely important for the synthesization of high-quality bimetallic clusters (or “nanoalloys”) by chemical reduction method. In this work, the influence of the ligands (PH3 and PMe3) on the geometric and electronic properties of 55-atom Au–Pd nanoalloys is investigated by density functional theory calculations. It is found that the adsorption of PH3 on the Au-rich clusters can modify the morphology of the cluster and the adsoprtion strength of PH3 can be enhanced by the increase of the concentration of Pd in Au–Pd nanoalloys. Our results also suggest that increasing the number of alkyl substituents from PH3 to PMe3 can greatly enhance the adsoprtion strength of the ligand, but is of little effect on the stability of the cluster. In addition, the increase of the coverage of ligands on Au–Pd nanoalloys can slightly decrease the adsorption strength per ligand, but can significantly increase the stability of the cluster. Our results highlight a fundamental research on the effect of the ligands on the physicochemical properties of nanoalloys, which can be used to guide the synthesization of high-quality nanoalloys in the presence of passivating ligands.
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