Molecular simulation study of different monolayers on Si (1 1 1) surface

The morphology of alkyl monolayers on the H-terminated Si(1 1 1) surface was investigated by molecular simulation method. Molecular mechanics calculations showed that the energy per alkyl chain decreases linearly with the increase of carbon number in eighteen-carbonit from C2 to C18. And the densely packed, well-ordered monolayer on Si(1 1 1) surface can be shown using energy Minimizer method. When the structure of the ester, hydroxide, carboxyl, amine and alkyl–terminated Si surface monolayers on the H–terminated Si(1 1 1) surface was investigated, we found that the H-bonding and steric effect play important roles in the formation process of monolayers on Si(1 1 1) surfaces. And the orderliness of the monolayers is related to the tilt angle of single chain on Si(1 1 1) surface. The conclusion is that molecular simulation can provide useful information and be considered as an adjunct for the experiments at the molecular level.