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Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data
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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.
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MORÓN TEJERO, Víctor, MARTIN-GONDRE, Ludovic, GAMALLO BELMONTE, Pablo, SAYÓS ORTEGA, Ramón. Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data. _Journal of Physical Chemistry C_. 2012. Vol. 116, núm. 40, pàgs. 21482-21488. [consulta: 21 de gener de 2026]. ISSN: 1932-7447. [Disponible a: https://hdl.handle.net/2445/163107]