Group description

The group is mainly focused on the theoretical study of the structural and electronic properties of surfaces and nanostructures. One of the interests of the group consists in the detailed analysis of the dynamics of the interaction between atoms/molecules and metallic surfaces. The relevance of the study of the elemental processes that arise at the gas / solid interface, such as adsorption, dissociation or recombination of atoms and molecules, is manifested in the fact that they are present not only in our daily life but also in a large part of our current industry. The oxidation and corrosion of the surfaces, the catalysts used in automobiles in order to reduce the harmful emission of gases, the impurities present in semiconductor surfaces, or the industrial production of most synthetic compounds, are good examples of the importance of these elementary processes. The study of these systems is carried out by using ab-initio methods to describe the interaction between the gas phase and the surface. On the other hand, the dynamic study of the processes includes the detailed analysis of the phononic and electronic excitations of the material. In addition to the gas / surface interaction, the interaction of aqueous phases with, in this case, mineral surfaces is also studied. Using  Monte Carlo kinetic and/or molecular dynamics calculations, experimental measurements about the dissolution of these surfaces are characterized and understood. Other nanostructured systems of interest are two-dimensional materials such as organometallic coordination networks, topological insulators or graphene. In particular, and in relation to their interest in the field of spintronics, various phenomena related to the magnetic properties of these systems are studied by abinithio methods. Another important part of the work of the group is devoted to the theoretical study of the interaction of attosecond laser pulses with matter. This study is part of the general project 'Attosecond Physics', considered one of the 10 flagship projects and initiatives of the PCTI Euskadi 2020. In this sense, new theoretical tools based on formalisms used in quantum chemistry are being developed to study the dynamics of electrons in solids, surfaces and nanostructures on the attosecond scale which is the time scale of chemical reactions.