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Title: Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data
Author: Morón Tejero, Víctor
Martin-Gondre, Ludovic
Gamallo Belmonte, Pablo
Sayós Ortega, Ramón
Keywords: Carboni
Col·lisions (Física)
Collisions (Physics)
Issue Date: 17-Sep-2012
Publisher: American Chemical Society
Abstract: A quasiclassical trajectory dynamics study of molecular oxygen colliding over a free of defects and clean graphite (0001) surface has been performed with a recently published density functional theory based flexible periodic London-Eyring-Polanyi-Sato potential energy surface (PES). Although the PES was mainly constructed for describing accurately the recombination of atomic oxygen over an O-preadsorbed surface, here we show that this PES is also reliable to study the scattering of O2 over graphite surface. Thus, several initial conditions have been explored: collision energies (0.2 ≤ Ecol ≤ 1.2 eV), incident angles (0, 45), surface temperatures (100 ≤ Tsurf ≤ 900 K) and some rovibrational O2 levels (v = 0,1,2 and j = 1,17,25). The calculated polar scattering angular distributions are in good agreement with the experimental ones in a wide range of explored conditions. Moreover, the comparison with hyperthermal experimental data, which was unclear in a previous work, has been finally clarified. The effect of O2 (v,j) internal state on the scattering is very small.
Note: Versió postprint del document publicat a:
It is part of: Journal of Physical Chemistry C, 2012, vol. 116, num. 40, p. 21482-21488
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ISSN: 1932-7447
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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