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  Adiabatic energy loss in hyperthermal H atom collisions with Cu and Au: A basis for testing the importance of nonadiabatic energy loss.

Pavanello, M., Auerbach, D. J., Wodtke, A. M., Blanco-Rey, M., Alducin, M., & Kroes, G. J. (2013). Adiabatic energy loss in hyperthermal H atom collisions with Cu and Au: A basis for testing the importance of nonadiabatic energy loss. The Journal of Physical Chemistry Letters, 4(21), 3735-3740. doi:10.1021/jz401955r.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-A250-3 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-CB82-A
Genre: Journal Article

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 Creators:
Pavanello, M., Author
Auerbach, D. J.1, Author              
Wodtke, A. M.1, Author              
Blanco-Rey, M., Author
Alducin, M., Author
Kroes, G. J., Author
Affiliations:
1Department of Dynamics at Surfaces, MPI for biophysical chemistry, Max Planck Society, ou_578600              

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 Abstract: Nonadiabatic energy transfer from the translational motion (T) of a molecule impinging on metal surface to the metal’s electrons may determine whether the molecule can lose enough energy to adsorb or react. Although it is thus relevant to heterogeneous catalysis, little is known about the strength of the coupling of T to electron hole pair (ehp) excitation. We present adiabatic ab initio molecular dynamics (AIMD) predictions of the scattering of 5 eV H-atoms from Cu and Au surfaces. Calculations of angularly resolved scattering reveal experimentally realizable conditions where only about 2% of the incidence energy is lost to the metal’s phonons. Under these conditions, measurements of the translational energy loss should be able to determine the magnitude of any additional energy loss due to ehp excitation, information that is very valuable to the development of accurate theoretical descriptions of T→ehp coupling.

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Language(s): eng - English
 Dates: 2013-10-142013-11-07
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jz401955r
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Title: The Journal of Physical Chemistry Letters
Source Genre: Journal
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Pages: - Volume / Issue: 4 (21) Sequence Number: - Start / End Page: 3735 - 3740 Identifier: -