Research topics

We deal with gas-surface interactions and elementary chemical reactions on surfaces: i.e. adsorption of atoms and molecules, molecular rotational excitation and diffraction, diffusion of ad-atoms, Eley-Rideal processes, etc. Our objective is to reach a deep understanding of the key energetic and dynamic factors that govern elementary reactions on surfaces. The main tools we use are molecular dynamics simulations and state-of-the-art electronic structure calculations.

Activities

  • Electronic structure calculations for atoms and molecules interacting with surfaces, from first principles.
  • Accurate representation of multidimensional molecule-surface potential energy surfaces (PES) from ab initio data.
  • Molecular Dynamics simulations of elementary steps of chemical reactions on surfaces (e.g. adsorption, desorption, Eley-Rideal).
  • Molecular Dynamics and Monte Carlo simulations of self-assembled monolayers of alkanethiols on surfaces.

Collaborations

  • Dr. M.L. Martiarena, División de Colisiones Atómicas, Centro Atómico Bariloche, Argentina.
  • Dr. E. Bringa, SiMAF, Mendoza, Argentina.
  • Dr. A. Bonivardi, INTEC, Santa Fe, Argentina
  • Dr. C. Crespos. Institut des Sciences Moléculaires, CNRS-Université de Bordeaux I, France.
  • Dr. W. Dong. Ecole Normale Supérieure de Lyon, France.
  • Dr. F. Martín. Departamento de Química, Universidad Autónoma de Madrid, Spain.
  • Dr. D. Farías. Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, Spain.
  • Dr. R. Díez Muiño. Donostia International Physics Center, San Sebastián, Spain.
  • Dr. R. Sayós. Universidad de Barcelona, Spain.
  • Dr. G. J. Kroes. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden, The Netherlands.
  • Dr. A. Groβ, University of Ulm, Germany.
  • Dr. K. Reuter, Department Chemie, Technische Universität München, Germany.
  • Dr. N. Lorente, Donostia International Physics Center, Donostia/San Sebastián, Spain.
  • Dr. M.V. Ganduglia-Pirovano, Institito de Catálisis y Petroquímica, Madrid, Spain.