@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}
}