Investigation Of 32 Atoms Clusters Of Gold And Silver Alloys Through First Principles

Gold clusters are very efficient catalyst for the cage-like structure. Different elements in the cage-like gold clusters can significantly alter its catalytic properties. In the study of metal cluster system, hollow cage-like structure of Au32 is very compelling. Experiment and theory have confirmed that the structure of Au32 with high stability may be a good carrier for drug molecules. It also has broad application prospects in the catalytic field.By using density functional theory, we found that doping Ag atoms could enhance the stability of cage-like structure of Au32. In addition, we can change physical and chemical properties of the mixed clusters by controlling the configuration of gold and silver. In all of the clusters that we have studied, the hollow cage-like structure of AgAu31 with the highest stability and the largest energy gap. The average binding energy of AgAu31 is even higher than Au32. For AgnAum (n= 1,2,5,6,7,8,11,16,18, n+m=32)clusters, the hollow cage-like structure is more stable than the structure of space-filling. In addition, we found that the charge transfer is responsible for enhancing the structural stability.