189 citations · 1.2k across the 33 of their papers we have counts for
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Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
Carmen A. Tachino, Federio J. Gonzalez, Alberto S. Muzas +3
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities…
Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics
Ivan Žugec, Tin Hadži Veljković, Maite Alducin +1
Molecular Dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational…
Hydrogen abstraction from metal surfaces: When electron-hole pair excitations strongly affect hot-atom recombination
Oihana Galparsoro, Rémi Pétuya, Fabio Busnengo +4
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(11…
Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2
O. Galparsoro, R. Pétuya, J. I. Juaristi +3
Quasiclassical molecular dynamics simulations are performed to investigate energy dissipation to the (100) and (110) tungsten surfaces upon Eley-Rideal (ER) recombination of H2 and…
Disentangling the Role of Electrons and Phonons in the Photoinduced CO Desorption and CO Oxidation on (O,CO)-Ru(0001)
Auguste Tetenoire, J. I. Juaristi, M. Alducin
The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio…
Photo-Induced CO Desorption Dominates over Oxidation on Different O+CO Covered Ru(0001) Surfaces
Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited…
Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
Raúl Bombín, Alberto S. Muzas, Dino Novko +2
Using many-body perturbation theory and density functional perturbation theory, we study the vibrational spectra of the internal stretch (IS) mode of CO on Pd(111) for the bridge a…
Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
Raúl Bombín, Alberto S. Muzas, Dino Novko +2
In time-resolved pump-probe vibrational spectroscopy the internal stretch mode of polar molecules is utilized as a key observable to characterize the ultrafast dynamics of adsorbat…
Why Ultrafast Photo-induced CO Desorption Dominates over Oxidation on Ru(0001)
Auguste Tetenoire, Christopher Ehlert, J. I. Juaristi +2
CO oxidation on Ru(0001) is a long-standing example of a reaction that, being thermally forbidden in ultra-high vacuum, can be activated by femtosecond laser pulses. In spite of it…
Adsorption and dissociation of diatomic molecules in monolayer -MoSe
Raúl Bombín, Maite Alducin, Iñaki Juaristi
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorptio…
O on Ag(110): A puzzle for exchange-correlation functionals
Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another e…
Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence
Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML…
Strong anisotropic interaction controls unusual sticking and scattering of CO at Ru(0001)
Ivor Lončarić, Gernot Füchsel, J. I. Juaristi +1
Complete sticking at low incidence energies and broad angular scattering distributions at higher energies are often observed in molecular beam experiments on gas-surface systems wh…
Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
D. Novko, J. C. Tremblay, M. Alducin +1
Time-resolved vibrational spectroscopy constitutes an invaluable experimental tool for monitoring hot-carrier induced surface reactions. However, the absence of a full understandin…
Electron-mediated phonon-phonon coupling drives the vibrational relaxation of CO on Cu(100)
Dino Novko, Maite Alducin, Joseba Iñaki Juaristi
We bring forth a consistent theory for the electron-mediated vibrational intermode coupling that clarifies the microscopic mechanism behind the vibrational relaxation of adsorbates…
Electronic Stopping of Slow Protons in Transition and Rare Earth Metals: Breakdown of the Free Electron Gas Concept
D. Roth, B. Bruckner, M. V. Moro +8
The electronic stopping cross sections (SCS) of Ta and Gd for slow protons have been investigated experimentally. The data are compared to the results for Pt and Au to learn how el…
Femtosecond laser driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
Ivor Lončarić, M. Alducin, P. Saalfrank +1
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…
Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation
Simon P. Rittmeyer, Jörg Meyer, J. Iñaki Juaristi +1
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molec…
Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface
C. A. Ríos Rubiano, G. A. Bocan, J. I. Juaristi +1
Angle- and energy-loss- resolved distributions of helium atoms grazingly scattered from a Ag(110) surface along low indexed crystallographic directions are investigated considering…
On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)
I. Goikoetxea, J. Meyer, J. I. Juaristi +2
We simulate the scattering of O from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-fu…
Electronic stopping power in gold: The role of d electrons and the H/He anomaly
M. Ahsan Zeb, J. Kohanoff, D. Sanchez-Portal +3
The electronic stopping power of H and He moving through gold is obtained to high accuracy using time-evolving density-functional theory, thereby bringing usual first-principles ac…
Diffusion of Hydrogen in Pd Assisted by Inelastic Ballistic Hot Electrons
M. Blanco-Rey, M. Alducin, J. I. Juaristi +1
Sykes {\it et al.} [Proc. Natl. Acad. Sci. {\bf 102}, 17907 (2005)] have reported how electrons injected from a scanning tunneling microscope modify the diffusion rates of H buried…
Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver surfaces
L. Martin-Gondre, M. Alducin, G. A. Bocan +2
We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical fra…
Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study
Itziar Goikoetxea, Juan Beltrán, Jörg Meyer +3
We study the gas-surface dynamics of O2 at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally establis…