Line description

This theoretical and experimental line addresses the structural and electronic properties of complex nanostructured materials. The main focus is in understanding the properties and formation of nanostructured self-assembled surfaces and other types of nanostructures. In general, we study the interaction of molecular and atomic adsorbates with surfaces and nanostructures, and the reactivity of these adsorbates.

The line is composed by three different sublines of research, namely, two theoretical groups and one experimental laboratory, with a high degree of complementarity. They are as follows:

Modelization and Simulation, devoted to the theoretical study of the electronic and structural properties of complex materials using first-principles methods, and to the development of efficient computational tools to perform such studies. This subline aims to develop and improve efficient computational tools to study, from first-principles, the electronic and physico-chemical properties of clean and decorated surfaces and nanostructures. Special attention is devoted to the interaction of complex molecules with metallic surfaces and the transport properties through the molecular junctions formed by these molecules.

Spectroscopy and Microscopy at the Nanoscale, devoted to the study of the properties of novel nanostructured materials prepared using a surface science approach and studied using scanning tunnelling (STM), atomic force microscopy (AFM) and several photoemission techniques, including angle-resolved photoemission. This subline aims to provide the complete structural and electronic characterization of nanostructured systems with atomic resolution using scanning probe microscopies and photoemission. Special attention is given to self-assembled nanostructures like stepped surfaces and supramolecular assemblies.

Gas/Solid Interfaces, devoted to the theoretical study of the dynamics of physical and chemical processes at surfaces using molecular-dynamics simulations based on the information from first- principles calculations. This subline of research aims to understand from first-principles the mechanisms that determine the reactivity of simple adsorbates on surfaces and nanostructures and to achieve the ability and precision to theoretically predict the outcome of these chemical reactions.

The general objective of this line is to study the interplay between the electronic properties and the structure and reactivity of low-dimensional complex systems, like clean and decorated surfaces and nanostructures. In this respect, the complementary character of the three sublines is evident. For example, a correct interpretation of the scanning tunnelling images and photoemission data obtained in the Spectroscopy and Microscopy at the Nanoscale laboratory frequently needs the confrontation with the results of theoretical simulations performed, like those by the Modelization and Simulation group. Thousands of first-principles simulations are also needed to accurately determine the landscape of the interaction of simple molecules and atoms with surfaces. This is a necessary input for the molecular dynamics simulations that the Gas/Solid Interfaces group performs to characterize the reactivity of different systems.

The feedback between theory and experiments is the backbone of outstanding research. A great advantage of this line is its combined theoretical and experimental character. The daily interaction between experimentalists and theorists allows them to tackle common challenges in a much more productive way.