Atomistic Simulations

Ab initio simulations based on electronic structure theory have proved to be a predictive tool to study the properties of materials. The theoretical approaches, which are by far the most employed at present time for the calculation of the ground state and excited state properties of matter are the Density Functional Theory (DFT) and Time Dependent DFT (TDDFT).  In our group, we use these approaches to study the structural and electronic properties of surfaces, interfaces and nanostructures, which have applications in the field of energy harvesting, photovoltaics, gas sensing and catalysis. In particular, in recent years, we focussed on the following topics:

  • Piezoelectric properties of ZnO nanowires for mechanical energy harvesting
  • Hybrid organic/inorganic structures with applications in dye sensitized solar cells
  • Catalytic properties of gold nanoparticles
  • Interaction of gas molecules with ZnO surfaces and implications in oxide gas sensing mechanism.


Figure 1 Panel (a) Oxygen molecule (red spheres) interacting with a gold nanoparticle; panel (b) ZnO nanowire with hexagonal cross section; panel (c) TiO2 surface functionalized with hami-squaraine dye.

In general, we use first principle simulations to complement experimental investigations requiring an insight from an atomistic perspective or to predict the behaviour of innovative nanostructures or materials.

Contact information
Giancarlo Cicero
Tel. +39 011 090 4659