2026-04-14T06:36:20Zhttps://recercat.cat/oai/request

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

00925njm 22002777a 4500 dc Morón Tejero, Víctor author Martin-Gondre, Ludovic author Gamallo Belmonte, Pablo author Sayós Ortega, Ramón author 2020-05-29T14:27:55Z 2020-05-29T14:27:55Z 2012-09-17 2020-05-29T14:27:56Z 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. Carboni Energia Col·lisions (Física) Carbon Energy Collisions (Physics) Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data