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

Abstract

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.