A computational approach has been delineated to model alkyl monolayers on hydrogen-terminated silicon (111) surfaces by molecular mechanics calculations. The monolayers can be properly described by making use of two-dimensionally repeating boxes with minimally ~30 alkyl chains. For two different substitution patterns on the Si surface, both with an overall substitution percentage of 50°good agreement between the computational and the available experimental data (FT-IR, X-ray, ellipsometry) was found. It is shown that the thus formed layers are nearly stress-free and that different orientations of individual alkyl chains exist, which combined yield an overall uniformly ordered monolayer.
Sieval, A. B., van den Hout, B., Zuilhof, H., & Sudh"lter, E. J. R. (2000). Molecular Modeling of Alkyl Monolayers on the Si(111) Surface. Langmuir, 16(7), 2987-2990. https://doi.org/10.1021/la991131k