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We present the results of ab initio calculations describing the adsorption ofcertain small organic molecules on clean and oxidized Al(111) surfaces as wellas on the alpha-Al2O3(0001) surface. Our results show that adsorption ofbenzene on the clean and oxidized Al(111) surfaces is generally weak, theadsorption energy being at most around -0.5 eV per benzene molecule, and themolecule adsorbed at a considerable distance from the surfaces. The adsorptionenergy varies weakly at the different adsorption sites and as a function of theoxygen coverage. For the alumina surface, we find no benzene adsorption at all.We have also calculated a phenol molecule on the aluminium and aluminasurfaces, since it is similar to the benzene molecule. The results show a weakadsorption for phenol on the alumina surface and no adsorption on the aluminiumor oxidized aluminium surfaces at all. For the propane molecule there is noadsorption on either the oxidized aluminium or the alumina surface, whereas thecarbonic acid molecule binds strongly to the alumina but not to the aluminiumsurface.

Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study