Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H₂CO₃, and propane, C₃H₈, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.