The understanding of the structure-properties relationship is of fundamental importance for the design of new materials. In our group various models are employed to study the electronic structure of inorganic and ceramic materials in combination with highly accurate quantum-mechanical techniques. Particularly important is the role of theory in the study of point defects, impurities in solids, doping in semiconductors, active sites or functional groups on surfaces, phenomena like atomic and molecular chemisorption, ultrathin films, supported clusters, light-matter interactions, and for the interpretation of various spectroscopies, IR and Raman, X-ray absorption and photoemission, EPR and NMR, optical transitions, STM etc.

Ultrathin oxide films and two-dimensional materials represent a new class of materials with unprecedented properties. Our activity is directed towards the determination of their electronic and structural properties: work function changes, regular arrays of adsorption and reactive sites, etc.

We study the interaction of single atoms and metal clusters supported on oxides or carbon-based materals with particular attention to their activity in catalytic reactions (water splitting, CO₂ reduction, production of solar fuels).

Heterojunctions between semiconductors (notably oxides) are a class of materials attracting growing attention in the field of photocatalysis. This research line aims at the accurate description of the band alignment, charge transfer phenomena, quantum confinement, and charge carrier separation at the junction by means of state-of-the-art DFT calculations.

Dr. Giovanni Di Liberto
Prof. Livia Giordano
Prof. Sergio Tosoni
Prof. Gianfranco Pacchioni

Main facilities

• Total computing power of 960 AMD Opteron cores in local facilities.
• Access to CINECA supercomputing centre facilities via an institutional account financed by the University as well as via peer-reviewed scientific proposals.

Efficient accumulators are important, among other things, to efficiently exploit renewable, but discontinous, energy sources. The simulation may assist in the design of new suitable materials, by describing the atomic and the electronic structures, and simulating the intercalation and mobility of metal cations and other charge carriers. Ongoing research lines span over various classes of layered and nanostructured materials.