Molecular modeling of alkyl monolayers on the Si(111) surface

摘要

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 similar to 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. References: 30