Towards controlled morphology of bimetallic nanoparticles: Concentration and size effects

Bimetallic nanoparticles can be tailored by varying the concentration of their constituent elements, resulting in novel structures and/or configurations, leading to interesting electronic, mechanical and chemical properties. A theoretical method, is implemented to find optimized morphology of nanoparticles in bimetallic particles such as FeCu, FeCo, CuNi systems. These searching routines were applied to different materials and initial configurations at different size and concentrations. Additionally, a continuous model is proposed to calculate the energies of the energetically stable structures, and determine the morphology transition between Core-Shell and Janus-like nanoparticles, a result in agreement with experimental evidence. These approaches can help to the design of novel materials with specific properties for technological applications.