Growth and Shape Stability of Bi-metallic Nano-particles

Controlling the morphology of non-noble bi-metallic nano-crystals has become the focus of several studies as these nano-stuructures can provide a great opportunity to improve their performance and activity in catalytic reactions. Although much of the focus has been on the overall macroscopic description of synthesis processes, it is still a great challenge to identify the leading factors in a typical crystal growth process at atomic-scale. Here we report results of atomic scale calculations on shape evolution and stability of grown bi-metallic Cu-Ni nano-particles using molecular static and dynamic simulations. Our growth simulations on bare Cu and Ni nano-cubes reveals that single-atom diffusion characteristics play an important role in utilizing the particle with specific morphology and architecture