The study of structures and properties of Pd H (n=1–10, m=1,2) clusters by density functional theory

Abstract The geometrical evolution, local relative stability, magnetism and charge transfer characteristics of Pd n H m ( n  = 1–10, m  = 1,2) have been systematically calculated by using density functional theory. The studied results show that the most stable geometries of Pd n H and Pd n H 2 ( n  = 1–10) can be got by doping one or two H atoms on the sides of Pd n clusters except Pd 6 H and Pd 6 H 2 . It is found that doping one or two H atoms on Pd n clusters cannot change the basic framework of Pd n . The analysis of stability shows that Pd 2 H, Pd 4 H, Pd 7 H, Pd 2 H 2 , Pd 4 H 2 and Pd 7 H 2 clusters have higher local relative stability than neighboring clusters. The analysis of magnetic properties demonstrates that absorption of hydrogen atoms decreases the average atomic magnetic moments compared with pure Pd n clusters. More charges transfer from H atoms to Pd atoms for Pd 6 H and Pd 6 H 2 clusters, demonstrating the adsorption of hydrogen atoms change from side adsorption to surface adsorption.