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Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111)

Publication ,  Journal Article
Groß, A; Eichler, A; Hafner, J; Mehl, MJ; Papaconstantopoulos, DA
Published in: Journal of Chemical Physics
May 7, 2006

The sticking and scattering of O2 Pt (111) has been studied by tight-binding molecular dynamics simulations based on an ab initio potential energy surface. We focus, in particular, on the sticking probability as a function of the angle of incidence and the energy and angular distributions in scattering. Our simulations provide an explanation for the seemingly paradox experimental findings that adsorption experiments suggest that the O2 Pt (111) interaction potential should be strongly corrugated while scattering experiments indicate a rather small corrugation. The potential energy surface is indeed strongly corrugated which leads to a pronounced dependence of the sticking probability on the angle of incidence. The scattered O2 molecules, however, experience a rather flat surface due to the fact that they are predominantly scattered at the repulsive tail of the potential. © 2006 American Institute of Physics.

Duke Scholars

Published In

Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

May 7, 2006

Volume

124

Issue

17

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Groß, A., Eichler, A., Hafner, J., Mehl, M. J., & Papaconstantopoulos, D. A. (2006). Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111). Journal of Chemical Physics, 124(17). https://doi.org/10.1063/1.2192512
Groß, A., A. Eichler, J. Hafner, M. J. Mehl, and D. A. Papaconstantopoulos. “Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111).” Journal of Chemical Physics 124, no. 17 (May 7, 2006). https://doi.org/10.1063/1.2192512.
Groß A, Eichler A, Hafner J, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111). Journal of Chemical Physics. 2006 May 7;124(17).
Groß, A., et al. “Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111).” Journal of Chemical Physics, vol. 124, no. 17, May 2006. Scopus, doi:10.1063/1.2192512.
Groß A, Eichler A, Hafner J, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111). Journal of Chemical Physics. 2006 May 7;124(17).

Published In

Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

May 7, 2006

Volume

124

Issue

17

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences