Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111)
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.
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Citation
Published In
DOI
ISSN
Publication Date
Volume
Issue
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences