Theoretical Investigations of Nanostructures and Biosystems at Surfaces

The interaction of nanoscale objects with surfaces plays a paramount role in several contexts, ranging from nanomedicine (implants, toxicology) to nanotechnology (bottom-up self-assembly of integrated circuits). Relevant systems include organic matter of diverse nature adsorbed on inorganic surfaces, as well as hybrid inorganic nanoparticles composed of different materials. Theoretical investigations can substantially aid the understanding of adsorption mechanisms, in particular to answer some critical open questions: Is there an electronic coupling between the adsorbate and the substrate? How does the interaction modify the properties of the reagents? Is there any recognition and specificity? How strong is the interaction and how stable is the hybrid system? These questions are at the basis of manipulating the properties of hybrid systems at the nanoscale and of controlling the interaction of inorganic nanoparticles with living organisms.

After tracing the motivations for research in this field, illustrating few systems of current interest with their potential applications and the specific open issues, I will focus on selected examples investigated in my group. I will present results obtained with different approaches (density functional theory, classical molecular dynamics and empirical modeling) and will emphasize the importance of applying a variety of complementary methods. I will also outline the current theoretical limitations and the needs for further improvements in the methods and facilities.