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The structures and energetics of organic molecules adsorbed onto clean andH-passivated Si(001)-(2$\times$1) surfaces have been calculated using densityfunctional theory. For benzene adsorbed on the clean Si surface thetight-bridge structure was found to be stable and the butterfly structuremetastable. Both carbonic acid H$_2$CO$_3$ and propane C$_3$H$_8$ dissociate oncontact with the surface. Passivation of the Si surface with H-atoms has adramatic effect on the surface properties. The passivated surface is very inertand the binding energy of all the molecules is very weak.

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