Density functional theory study of FePdn (n = 2–14) clusters and interactions with small molecules

Abstract First-principles calculations have been conducted to investigate the properties of FePd n ( n  = 2–14) clusters. In the lowest energy structures of FePd n clusters, the Fe atom gradually moves from the convex to the surface, and then to the interior site with the number of Pd atoms increasing from 2 to 14. The magnetic moments of Pd n clusters have been enhanced by the doping of Fe impurity. Furthermore, the adsorption of small molecules, including NH 3 , H 2 O, CO, H 2 , and O 2 , on the higher stability of FePd n ( n  = 5, 7, 10, and 12) clusters were studied. The lowest energy adsorption structures are obtained for each molecule. On the whole, the adsorption energies vary as the order of E a (H 2 O)  E a (H 2 )  E a (NH 3 )  E a (O 2 )  E a (CO). NH 3 , CO and H 2 molecules prefer to adsorb on the FePd 10 cluster with the highest adsorption energy, while H 2 O and O 2 are more like to adsorb on the FePd 5 . The magnetic moments of FePd n clusters are reduced with the adsorption of molecules.