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)
JF  - 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
U6  - https://doi.org/10.1103/PhysRevB.93.014301
SN  - 1098-0121
SN  - 1550-235X
VL  - 93
PB  - American Physical Society
CY  - College Park
ER  - 
TY  - JOUR
A1  - Loncaric, Ivor
A1  - Alducin, Maite
A1  - Saalfrank, Peter
A1  - Inaki Juaristi, J.
T1  - Femtosecond laser pulse induced desorption: A molecular dynamics simulation
JF  - Nature climate change
N2  - In recent simulations of femtosecond laser induced desorption of molecular oxygen from the Ag(110) surface, it has been shown that depending on the properties (depth and electronic environment) of the well in which 02 is adsorbed, the desorption can be either induced dominantly by hot electrons or via excitations of phonons. In this work we explore whether the ratios between the desorption yields from different adsorption wells can be tuned by changing initial surface temperature and laser pulse properties. We show that the initial surface temperature is an important parameter, and that by using low initial surface temperatures the electronically mediated process can be favored. In contrast, laser properties seem to have only a modest influence on the results. (C) 2016 Elsevier B.V. All rights reserved.
KW  - Laser induced desorption
KW  - Molecular dynamics with friction
KW  - Local density friction approximation
KW  - Generalized Langevin oscillator model
Y1  - 2016
U6  - https://doi.org/10.1016/j.nimb.2016.02.051
SN  - 0168-583X
SN  - 1872-9584
VL  - 382
SP  - 114
EP  - 118
PB  - Elsevier
CY  - Amsterdam
ER  -