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  Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface

Behler, J., Reuter, K., & Scheffler, M. (2008). Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B, 77(11), 115421-1-115421-16. Retrieved from http://dx.doi.org/10.1103/PhysRevB.77.115421.

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PRB-77-115421-2008.pdf (Publisher version), 2MB
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Behler, Jörg1, Author              
Reuter, Karsten1, Author              
Scheffler, Matthias1, Author              
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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a nonadiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev. Lett. 94, 036104 (2005)]. These selection rules tend to conserve the initial spin-triplet character of the free O2 molecule during the molecule’s approach to the surface. A locally constrained density-functional theory approach gave access to the corresponding potential-energy surface (PES) seen by such an impinging spin-triplet molecule and indicated barriers to dissociation which reduce the sticking probability. Here, we further substantiate this nonadiabatic picture by providing a detailed account of the employed approach. Building on the previous work, we focus, in particular, on inaccuracies in present-day exchange-correlation functionals. Our analysis shows that small quantitative differences in the spin-triplet constrained PES obtained with different gradient-corrected functionals have a noticeable effect on the lowest kinetic energy part of the resulting sticking curve.

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Language(s): eng - English
 Dates: 2008-03-13
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: eDoc: 357539
URI: http://dx.doi.org/10.1103/PhysRevB.77.115421
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Title: Physical Review B
  Alternative Title : Phys. Rev. B
Source Genre: Journal
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Pages: - Volume / Issue: 77 (11) Sequence Number: - Start / End Page: 115421-1 - 115421-16 Identifier: -