The structural diversity of nanosystems is simply amazing: every chemical-physical property of a nanoparticle depends so strongly on the adopted geometry that nowadays we can think of tailoring the best nanoobject for a target application. To achieve this goal, the structural stability/instability of nanoparticles should be addressed.

Our numerical approach, based on molecular dynamics, is meant for the design of noble and quasi-noble metal nanoparticles and nanoalloys in a size range between 1 to 6 nm (few tens up to thousands of atoms). Our codes include, but are not limited to, the sampling of the potential energy surface throughout basin hopping and metadynamics approaches; the study of growth processes, i.e. leading to quasi-Janus or core-shell chemical ordering; the detection of solid-solid transformations, i.e. dislocation motion allowing a decahedron to change into a FCC; melting and freezing of free and supported nanoparticles.

Once the structure is unravelled, a density-functional approach is used to understand their magnetic, optical, and catalytic properties.