Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n ( $$\hbox {M}=\hbox {Cu}$$ M = Cu , Ag, Au) clusters

Abstract

We have investigated the structural properties, stability and magnetic properties of the $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ ( $$\hbox {M} = \hbox {Cu}$$ , Ag and Au) clusters series. The basin hopping Monte Carlo sampling method was employed to find low-energy candidates to the ground-state structures. Further density functional theory structural refinements were carried out in order to improve the physical property determinations. Stable compositions were identified, and structural and magnetic analyses were performed. Stability parameters, such as the excess energy, showed that binary particles are energetically favored over pure clusters for every composition. Structural descriptors showed that Pd–Ag and Pd–Au clusters exhibit core–shell-like arrangements, while Pd–Cu clusters present disordered mixing.