@article{LoncaricFuchselJuaristietal.2017,
  author    = {Loncaric, Ivor and Fuchsel, Gernot and Juaristi, J. I. and Saalfrank, Peter},
  title     = {Strong Anisotropic Interaction Controls Unusual Sticking and Scattering of CO at Ru(0001)},
  series = {Physical review letters},
  volume    = {119},
  journal   = {Physical review letters},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {0031-9007},
  doi       = {10.1103/PhysRevLett.119.146101},
  pages     = {5},
  year      = {2017},
  abstract  = {Complete sticking at low incidence energies and broad angular scattering distributions at higher energies are often observed in molecular beam experiments on gas-surface systems which feature a deep chemisorption well and lack early reaction barriers. Although CO binds strongly on Ru(0001), scattering is characterized by rather narrow angular distributions and sticking is incomplete even at low incidence energies. We perform molecular dynamics simulations, accounting for phononic (and electronic) energy loss channels, on a potential energy surface based on first-principles electronic structure calculations that reproduce the molecular beam experiments. We demonstrate that the mentioned unusual behavior is a consequence of a very strong rotational anisotropy in the molecule-surface interaction potential. Beyond the interpretation of scattering phenomena, we also discuss implications of our results for the recently proposed role of a precursor state for the desorption and scattering of CO from ruthenium.},
  language  = {en}
}
@article{JuaristiAlducinSaalfrank2017,
  author    = {Juaristi, J. I. and Alducin, Maite and Saalfrank, Peter},
  title     = {Femtosecond laser induced desorption of H-2, D-2, and HD from Ru(0001)},
  series = {Physical review : B, Condensed matter and materials physics},
  volume    = {95},
  journal   = {Physical review : B, Condensed matter and materials physics},
  number    = {12},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {2469-9950},
  doi       = {10.1103/PhysRevB.95.125439},
  pages     = {7},
  year      = {2017},
  abstract  = {We perform ab initio molecular dynamics simulations to study the femtosecond laser induced desorption of H-2, D-2, and HD from a H: D-saturated Ru(0001) surface. To this aim we have extended the ab initio molecular dynamics with electronic friction (AIMDEF) scheme to include a random force that is a function of a timedependent electronic temperature. The latter characterizes the action of the ultrashort laser pulse according to a two temperature model. This allows us to perform multidimensional, hot-electron driven reaction dynamics and investigate the dependence of the desorption yields on the relative H: D isotope concentration on the surface. Our AIMDEF simulations show that the desorption process takes place in the presence of a heated adsorbate system that clearly influences the desorption dynamics. The heating of the adsorbate system is more (less) pronounced the larger is the concentration of the lighter (heavier) isotope. As a result, we conclude that the presence of H on the surface favors the desorption of molecules, whereas the presence of D hampers it, in agreement with previous experimental observations in which the phenomenon of "dynamical promotion" of a surface reaction had been postulated.},
  language  = {en}
}