TY  - JOUR
A1  - Loncaric, Ivor
A1  - Alducin, Maite
A1  - Saalfrank, Peter
A1  - Juaristi, J. I.
T1  - Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
T2  - Physical review : B, Condensed matter and materials physics
N2  - We simulate the femtosecond-laser-induced desorption dynamics of a diatomic molecule from a metal surface by including the effect of the electron and phonon excitations created by the laser pulse. Following previous models, the laser-induced surface excitation is treated through the two temperature model, while the multidimensional dynamics of the molecule is described by a classical Langevin equation, in which the friction and random forces account for the action of the heated electrons. In this work we propose the additional use of the generalized Langevin oscillator model to also include the effect of the energy exchange between the molecule and the heated surface lattice in the desorption dynamics. The model is applied to study the laser-induced desorption of O-2 from the Ag(110) surface, making use of a six-dimensional potential energy surface calculated within density functional theory. Our results reveal the importance of the phonon mediated process and show that, depending on the value of the electronic density in the surroundings of the molecule adsorption site, its inclusion can significantly enhance or reduce the desorption probabilities.
Y1  - 2016
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/45697
SN  - 1098-0121
SN  - 1550-235X
VL  - 93
PB  - American Physical Society
CY  - College Park
ER  -