Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method
Hydrogen atom scattering on metal surfaces is investigated based on a simplified Newns–
Anderson model. Both the nuclear and electronic degrees of freedom are treated quantum …
Anderson model. Both the nuclear and electronic degrees of freedom are treated quantum …
Vibrational energy transfer in collisions of molecules with metal surfaces
The Born–Oppenheimer approximation (BOA), which serves as the basis for our
understanding of chemical bonding, reactivity and dynamics, is routinely violated for …
understanding of chemical bonding, reactivity and dynamics, is routinely violated for …
Spiers Memorial Lecture: New directions in molecular scattering
The field of Molecular Scattering is reviewed as it pertains to gas-gas as well as gas-surface
chemical reaction dynamics. We emphasize the importance of collaboration of experiment …
chemical reaction dynamics. We emphasize the importance of collaboration of experiment …
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
In the dynamics of atoms and molecules at metal surfaces, electron–hole pair excitations
can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to …
can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to …
Dissipative friction dynamics within the density-functional based tight-binding scheme
E Michoulier, D Lemoine, F Spiegelman… - The European Physical …, 2023 - Springer
The accurate description of an atom or molecule colliding with a metal surface remains
challenging. Several strategies have been performed over the past decades to include in a …
challenging. Several strategies have been performed over the past decades to include in a …
Inelastic scattering of hydrogen atoms off pristine and hydrogen-covered W (100) surfaces
RM Barrios, O Galparsoro, AM Mesa, LU Piña… - The European Physical …, 2023 - Springer
Recent experiments have shown that translational energy loss is mainly mediated by
electron–hole pair excitations for hydrogen atoms impinging on clean metallic surfaces …
electron–hole pair excitations for hydrogen atoms impinging on clean metallic surfaces …
Specular Scattering of H Atoms off Pristine and H-Covered Tungsten Surfaces
R Martin Barrios, N Omar, O Galparsoro… - The Journal of …, 2024 - ACS Publications
Recent theoretical works have evidenced that the presence of hydrogen atoms on tungsten
surfaces increases the probability of incident atoms scattering at specular angles while …
surfaces increases the probability of incident atoms scattering at specular angles while …
Isotope effects in Eley-Rideal abstraction of Hydrogen from Tungsten surfaces: the role of dissipation.
O Galparsoro, RM Barrios, PEI Almaguer… - Physical Chemistry …, 2024 - pubs.rsc.org
Molecular dynamics simulations are performed to investigate the influence of isotope
substitutions in Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) …
substitutions in Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) …