Research

Laser-Matter interactions

The group’s work on laser-matter interactions is focused on understanding how atoms and molecules interact with light, typically ultrashort laser pulses, with durations in the range of femto- or attoseconds (from long infrared laser pulses to ultrashort XUV attosecond pulses or pulse trains). All of this is done in close collaboration with several experimental groups.

We focus on the study of simple molecules, such as molecular hydrogen, which is the simplest multielectronic molecule in nature, or the molecular hydrogen ion, the simplest possible molecule, but we also study bigger molecules, such as CO, molecular nitrogen, etc. These molecules serve as benchmark for understanding how bigger molecules and systems react to light.

Over the last years we have studied single- and double ionization of these molecules, and in particular dissociative autoionization, with or without including the nuclear motion.

For that we solve the time dependent Schrödinger equation (TDSE) with different techniques: from full ab-initio methods (Close Coupling) in which the states included in the wave function have a full physical meaning, to DVR (discrete variable representation), and also fully dimensional grid methods.

The people working on these topics are Luca Argenti, Inés Corral, Jesús González Vázquez, Alicia Palacios, Paula Rivière, David Ayuso, Denis Jelovina, Alberto González-Castrillo, Rui Silva, Álvaro Jiménez, Carlos Marante and Fernando Martín.

Part of our work is done in close collaboration with José Luis Sanz-Vicario (Medellín, Colombia), Wim Vanroose (Antwerp, Belgium), H. Bachau (Bordeaux, France), C. William McCurdy (LNBL, Berkeley, California), Piero Decleva (Trieste, Italy) and Misha Ivanov and Olga Smirnova (MBI, Berlin).

To see our publications sorted by subject follow this link.

Surfaces

Reactions of molecules with metal surfaces are of great importance, since the production of most man-made chemicals involves heterogeneous catalysis by a metal surface. In our group we study how molecules interact with surfaces, both through dissociation (sticking) or reflection (diffraction).

We perform a full study of these sytems: first, we calculate full-dimensional potential energy surfaces (PESs), using density functional theory (DFT). With these PESs we can perform molecular dynamics, either classical or semiclassical (including zero-point-energy effects), or fully quantum. We consider not only single metals or alloys, but also compound systems, such as graphene monolayers on ruthenium or fullerenes on gold surfaces.

We also study self assembly of medium sized and large organic molecules on different metallic surfaces, and investigate the mechanisms responsible for it.

Part of this work is done in close collaboration with the Surface Science Laboratory here, at the Universidad Autónoma de Madrid (you can find its webpage here).

The people working on these topics are Cristina Díaz, Sergio Díaz-Tendero, Yang Wang, Daniele Stradi, Néstor Aguirre, Manuel Alcamí and Fernando Martín.

Our work is done in close collaboration with Rodolfo Miranda and Daniel Farías (Surface Science Laboratory, UAM), H. Fabio Busnengo (Rosario, Argentina) and G.-J. Kroes (Leiden, The Netherlands).

To see our publications sorted by subject follow this link.

Clusters

We study different properties of small carbon clusters, fullerenes, metal clusters and biomolecules. The main purpose is to understand the mechanism behind the collisions of these species with highly charged atomic ions and energetic photons.

In carbon clusters, we focus on properties such as the electronic structure, geometrical properties and stability. For that we use usual quantum chemistry methods (coupled cluster and multireference methods) as well as Density Functional Theory (DFT).

We study the charge transfer and fragmentation in collisions of highly charged fullerenes, using a time-dependent close-coupling method developed in our group. The energy deposited leads to fragmentation, which we study using statistical methods also developed in our group.

We also study bigger systems, such as biomolecules (i.e. uracyl or adenine). We apply statistical methods and time-dependent DFT to study the fragmentation of such molecules after collisions with ions and photons.

The people working on these topics are Sergio Díaz-Tendero, Yang Wang, Maitreyi Robledo, Manuel Alcamí and Fernando Martín.

Part of our work is done in close collaboration with M. F. Politis (Paris, France), Henning Zettergren (Stockholm, Sweden) and P. A. Hervieux (Strasbourg, France).

To see our publications sorted by subject follow this link.