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oai:recercat.cat:2445/1631072025-12-04T20:58:43Zcom_2072_1057col_2072_478796col_2072_478917

urn:hdl:2445/163107 Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data Morón Tejero, Víctor Martin-Gondre, Ludovic Gamallo Belmonte, Pablo Sayós Ortega, Ramón Carboni Energia Col·lisions (Física) Carbon Energy Collisions (Physics) 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. 2020-05-29T14:27:55Z 2020-05-29T14:27:55Z 2012-09-17 2020-05-29T14:27:56Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1021/jp3076996 Journal of Physical Chemistry C, 2012, vol. 116, num. 40, p. 21482-21488 https://doi.org/10.1021/jp3076996 info:eu-repo/grantAgreement/EC/FP7/242311/EU//PHYS4ENTRY (c) American Chemical Society , 2012 info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Ciència dels Materials i Química Física)