2026-04-14T03:51:15Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1631072025-12-04T20:58:43Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Morón Tejero, Víctor
author
Martin-Gondre, Ludovic
author
Gamallo Belmonte, Pablo
author
Sayós Ortega, Ramón
2020-05-29T14:27:55Z2020-05-29T14:27:55Z2012-09-172020-05-29T14:27:56Z
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.
(c) American Chemical Society , 2012 info:eu-repo/semantics/openAccess
Carboni
Energia
Col·lisions (Física)
Carbon
Energy
Collisions (Physics)
Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion