Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models

Abstract Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, atomic‐scale (molecular dynamics) and continuous (finite elements) calculations is used to investigate in details gold nanoparticles under deformation. By combining these two approaches, it is shown that the elastic properties of such nano‐objects are driven by their size but, above all, by their shape. This outcome is achieved by introducing a descriptor in the analysis of the results enabling to distinguish among the different nanoparticle shapes studied in the present work. In addition, other transition‐metal nanoparticles are considered (copper and platinum) using the aforementioned approach. The same strong dependence of the elastic properties with the shape is revealed, thus highlighting the universal character of the achievements.