Nonadiabatic Effects in Gas-Surface Dynamics

Alducin, M.; Muiño, R. Dı́ez; Juaristi, J. I.

doi:10.1007/978-3-030-46906-1_28

Cited by 3 publications

(3 citation statements)

References 148 publications

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“…The classical understanding of gas–surface dynamics based on direct collisions with the surface atoms is that the excess kinetic energy of the colliding particles is transferred to the vibrational degrees of freedom of the target. − This process was demonstrated to dominate, e.g., for dissociation of H 2 on Cu(111) and Ru(0001), methane on Ni(100), and water on Ni(111) . Energy transfer to the electronic degrees of freedom (electron–hole (e–h) pair excitations) was observed only for much higher energies: impact energies of several electronvolts for H and HCl scattering off Au(111) and high vibrational excitation for NO dissociation on Au(111). , In all of these cases, as well as in the interpretation of friction phenomena, only e–h pair generation was considered.…”

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confidence: 99%

Prominence of Terahertz Acoustic Surface Plasmon Excitation in Gas–Surface Interaction with Metals

Bracco

Vattuone

Smerieri

et al. 2021

J. Phys. Chem. Lett.

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The current understanding of the dynamics of gas−surface interactions is that all of the energy lost in the collision is transferred to vibrations of the target. Electronic excitations were shown to play a marginal role except for cases in which the impinging particles have energies of several electronvolts. Here we show that this picture does not hold for metal surfaces supporting acoustic surface plasmons. Such loss, dressed with a vibronic structure, is shown to make up a prominent energy transfer route down to the terahertz region for Ne atoms scattering off Cu(111) and is expected to dominate for most metals. This mechanism determines, e.g., the drag force acting on telecommunication satellites, which are typically gold-plated to reduce overheating by sunshine. The electronic excitations can be unambiguously discerned from the vibrational ones under mild hyperthermal impact conditions.

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confidence: 99%

Prominence of Terahertz Acoustic Surface Plasmon Excitation in Gas–Surface Interaction with Metals

Bracco

Vattuone

Smerieri

et al. 2021

J. Phys. Chem. Lett.

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“…The dynamics of elementary processes of atoms and molecules interacting at metal surfaces has been intensively studied in order to gain a deeper understanding of catalysis. 1,2 H atom scattering on clean 3–8 and covered 9–16 transition metal surfaces exhibit non-adiabatic energy transfer between the incident atom's translational motion and electron–hole pair (ehp) excitation. In contrast to ehps, phonons dissipate energy less effectively because of the large mass difference between hydrogen and transition metal atoms.…”

Section: Introductionmentioning

confidence: 99%

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Martin-Barrios

Hertl

Galparsoro

et al. 2022

Phys. Chem. Chem. Phys.

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“…Theoretically, the aforementioned processes can be efficiently modeled on metals using stochastic molecular dynamics with electronic friction (MDEF) approaches. ,− These type of models rely on the quick formation of a Fermi–Dirac distribution of excited electrons that thermally interact with adsorbates through electronic-friction-dependent drag and random forces, with the rest of interactions being treated under an adiabatic (Born–Oppenheimer) formulation. The heating of electrons by the laser pulse is assumed to proceed as prescribed by the two-temperature model (TTM) .…”

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confidence: 99%

Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111)

S. Muzas,

Serrano Jiménez,

Zhang

et al. 2024

J. Phys. Chem. Lett.

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We study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicoverage neural network potential energy surface that we construct using data from density functional theory calculations for 0.33 and 0.75 monolayer (ML). Our molecular dynamics simulations performed for these two trained coverages and an additional intermediate coverage of 0.60 ML reproduce well the peculiarities of the experimental findings. The performed simulations also permit us to disentangle the relative role played by the excited electrons and phonons on the desorption process and discover interesting properties of the reaction dynamics as the relevance that the precursor physisorption well acquires during the dynamics as coverage increases.

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Nonadiabatic Effects in Gas-Surface Dynamics

Cited by 3 publications

References 148 publications

Prominence of Terahertz Acoustic Surface Plasmon Excitation in Gas–Surface Interaction with Metals

Prominence of Terahertz Acoustic Surface Plasmon Excitation in Gas–Surface Interaction with Metals

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111)

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