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  Multibounce and subsurface scattering of H atoms colliding with a van der Waals solid

Hertl, N., Kandratsenka, A., Bünermann, O., & Wodtke, A. M. (2021). Multibounce and subsurface scattering of H atoms colliding with a van der Waals solid. The Journal of Physical Chemistry A, 125(26), 5745-5762. doi:10.1021/acs.jpca.1c03433.

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Hertl, N.1, Author              
Kandratsenka, A.1, Author              
Bünermann, O.1, Author              
Wodtke, A. M.2, Author              
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1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              
2Department of Dynamics at Surfaces, MPI for biophysical chemistry, Max Planck Society, ou_578600              

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 Abstract: We report the results of inelastic differential scattering experiments and full-dimensional molecular dynamics trajectory simulations for 2.76 eV H atoms colliding at a surface of solid xenon. The interaction potential is based on an effective medium theory (EMT) fit to density functional theory (DFT) energies. The translational energy-loss distributions derived from experiment and theory are in excellent agreement. By analyzing trajectories, we find that only a minority of the scattering results from simple single-bounce dynamics. The majority comes from multibounce collisions including subsurface scattering where the H atoms penetrate below the first layer of Xe atoms and subsequently re-emerge to the gas phase. This behavior leads to observable energy-losses as large as 0.5 eV, much larger than a prediction of the binary collision model (0.082 eV), which is often used to estimate the highest possible energy-loss in direct inelastic surface scattering. The sticking probability computed with the EMT-PES (0.15) is dramatically reduced (5 × 10–6) if we employ a full-dimensional potential energy surface (PES) based on Lennard-Jones (LJ) pairwise interactions. Although the LJ-PES accurately describes the interactions near the H–Xe and Xe–Xe energy minima, it drastically overestimates the effective size of the Xe atom seen by the colliding H atom at incidence energies above about 0.1 eV.

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Language(s): eng - English
 Dates: 2021-06-282021-07-08
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c03433
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Title: The Journal of Physical Chemistry A
Source Genre: Journal
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Pages: - Volume / Issue: 125 (26) Sequence Number: - Start / End Page: 5745 - 5762 Identifier: -