Hydrophobic coatings on hydrogenated (111) silico surface

The first stage functionalization of hydrogenated (111) Si surface with methyl-terminated monolayers to form hydrophobic coatings has been studied by accurate ab initio density functional total energy calculations. The adsorption have been characterized from the geometrical and the energetic points of view; the ground-state adsorption configurations together with the geometrical and the energetic parameters relevant to self-assembling processes have been obtained, such as the polymers tilt angles, the rotation energy barriers, the binding energies, and the electrostatic interactions. The above-mentioned quantities are related to the stability properties of self-assembled monolayers and affect critically the stability and the uniformity of the hydrophobic film.