Dynamics of the Oxygen Molecules Scattered from the Graphite (0001) Surface and Comparison with Experimental Data

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 O 2 over a graphite surface. Thus, several initial conditions have been explored: collision energies (0.2 eV ≤ E col ≤ 1.2 eV), incident angles (θ v = 0, 45°), surface temperatures (100 K ≤ T surf ≤ 900 K), and some rovibrational O 2 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 O 2 ( v, j ) internal state on the scattering is very small.