Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data.
Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data
V. Morón, L. Martin-Gondre, P. Gamallo, R. Sayós.
J. Phys. Chem. C 116 (2012) 21482.
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 (Eley-Rideal reaction) 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 (qv= 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 (i.e., <Ecol >=10.46 eV), Tsurf = 503 K, v=0, j=1 and qv = 45°), 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.