TY  - JOUR
A1  - Juaristi, J. I.
A1  - Alducin, Maite
A1  - Saalfrank, Peter
T1  - Femtosecond laser induced desorption of H-2, D-2, and HD from Ru(0001)
BT  - dynamical promotion and suppression studied with ab initio molecular dynamics with electronic friction
JF  - Physical review : B, Condensed matter and materials physics
N2  - 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.
Y1  - 2017
U6  - https://doi.org/10.1103/PhysRevB.95.125439
SN  - 2469-9950
SN  - 2469-9969
VL  - 95
IS  - 12
PB  - American Physical Society
CY  - College Park
ER  -