Possible stable Van der Waals complexes of molecular oxygen on the surface of graphite modelled by 16 C and 10 H atoms were investigated by the method based on the Buckingham potential. The CNDO/2 calculations of potential curves of chemisorption of oxygen molecule on graphite were used to determine the adsorption heat on different surface sites. The migration of molecular oxygen on the surface of graphite was examined by means of energy contour maps. Also, the influence of pre-adsorbed oxygen on the chemisorption of the oxygen molecule was studied.

Quantum Chemical Study of Oxygen Adsorption on Graphite. I. Molecular Orbital Study of Adsorption and Migration of Molecular Oxygen on Graphite. Beran, S., Dubský, J., Slanina, Z.: Surface Science, 1979, 79[1], 39-52