Atomistic Modeling of Multishell Onion-Ring Bimetallic Nanowires and Clusters

We predict by using atomistic simulations that there exists a new kind of multishell onion-ring structures of bimetallic nanowires and clusters for three systems (A/B = Pd/Pt, Ag/Au, and Ag/Pd). In the structures of multishell onion-ring bimetallic nanowires and clusters, A atoms and B atoms occupy alternately the layers of the nanowires and clusters, thus forming the onion-ring morphology. The simulation results show that the multishell onion-ring structures can be found for the bimetallic nanowires and clusters at 100, 300, and 500 K. In summary, this investigation suggests a new possible morphology for the bimetallic systems at the nanoscale level, and the morphology can be tailored by controlling composition and atomic ordering of two metals. It is expected that the multishell onion-ring structure for bimetallic nanowires and clusters may provide potential applications for the design of catalytic and optical materials.