CEMS Faculty

My research is based on the application and development of ab-nitio computational approaches (at the level of Density Functional Theory) to investigate the properties of real materials from a very accurate description of their fundamental components (electrons and atoms) and the way they interact with each other. The ultimate goal of this activity is to characterize, model and predict the physical and chemical behavior of real systems and construct the necessary knowledge to tune their properties for specific technological applications through appropriate design.

Structural and chemical properties of nanoparticles

A first subject of investigation consists in the structural phase transformation occurring in systems in the nanoscale size regime under mechanical (e.g. a hydrostatic pressure field) or chemical treatment. Because of lack of periodicity and symmetry constraint, the general mechanisms for the nucleation and the kinetic pathways of such transformations can be easily investigated at relatively low computational cost. In particular we study the role of reduced sizes and the consequent predominance of kinetics over thermodynamics in inducing transformations into structural phases that are inaccessible or unstable in corresponding bulk systems. Semiconducting (e.g. group IV or II-VI), metallic but also composite (e.g., doped) nanoparticles are considered with the aim of finding new routes towards functionalization (e.g., through chemical ligands or magnetic impurities) to control and tune their structural behavior.

Transition-metal compounds for catalysis

The search for renewable energy sources is becoming a more and more urgent problem to solve and calls for the design of new and more efficient catalysts. In plants and bacterial photosynthesis Nature has evolved efficient ways for capturing the energy from the sunlight and store it in the formation of chemical bonds. To mimic the fundamental chemical processes involved in photosynthesis and design artificial systems able to convert the energy from the sun and to store it in usable forms (e.g. electricity or renewable fuels) requires a deeper understandng of the microscopic mechanisms governing these reactions. In my group DFT calculations will be used to model the behavior of natural and synthetic transition-metal complexes involved in the photosynthetic process with the aim to characterize the elementary steps of these catalytic reactions and construct a structure-function relationship for mono- and di-nuclear complexes that will allow for the development of more efficient systems.

Unfortunately standard DFT approximations are not accurate enough to study TM compounds because electronic correlations, that play a key role in the behavior of these systems, are not properly described. Thus the development of new approaches and algorithms in the attempt to improve the descriptive capabilities of existing techniques to model strongly correlated electrons is a necessary and very active part of my research on this class of materials.