Metal nanoparticles are qualitatively different from macroscopic metals. Their electronic, optical and magnetic properties can vary dramatically with their size and atomic structure. The current technological challenge is thus to be able to control metal nanoparticle size and shape, so as to fine tune their properties in view of applications in catalysis, diagnostics, data storage, and so on.
Computer modeling can complement and guide experimental investigations in many ways. We make predictions about the energetic stability of metal nanoparticles, about the likelihood of competing structural motifs and about structure-property relations.
In a decade, the group has contributed significantly to the advancement of knowledge in the field at international level. We are currently focusing on determining the physical driving forces (e.g. stress release) to the formation of stable binary nanoalloys.