Femtosecond laser induced desorption of H-2, D-2, and HD from Ru(0001)
- 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, whereasWe 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.…
Author details: | J. I. Juaristi, Maite Alducin, Peter SaalfrankORCiDGND |
---|---|
DOI: | https://doi.org/10.1103/PhysRevB.95.125439 |
ISSN: | 2469-9950 |
ISSN: | 2469-9969 |
Title of parent work (English): | Physical review : B, Condensed matter and materials physics |
Subtitle (English): | dynamical promotion and suppression studied with ab initio molecular dynamics with electronic friction |
Publisher: | American Physical Society |
Place of publishing: | College Park |
Publication type: | Article |
Language: | English |
Date of first publication: | 2017/03/29 |
Publication year: | 2017 |
Release date: | 2022/06/13 |
Volume: | 95 |
Issue: | 12 |
Number of pages: | 7 |
Funding institution: | Gobierno Vasco-UPV/EHU project [IT756-13]; Spanish Ministerio de Economia y Competitividad [FIS2013-48286-C02-02-P, FIS2016-76471-P]; Deutsche Forschungsgemeinschaft (DFG) [Sa 547/8-2] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Peer review: | Referiert |