Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.

Atomistic molecular dynamics simulations have been used to investigate the adsorption of permethyldecasilane (MS10) on the silicon (001) surface. The condition under which the self-assembled monolayer forms is examined. The properties of the well-ordered structures, including the packing patterns, the equilibrium distances between two neighboring chains, and the tilt angles, are calculated to characterize the structure of the self-assembled monolayer. The results are comparable with those obtained experimentally.