Molecular Modeling of Alkyl Monolayers on the Si(111) Surface

A.B. Sieval, B. van den Hout, H. Zuilhof, E.J.R. Sudh"lter

Research output: Contribution to journalArticleAcademicpeer-review

110 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)2987-2990
Issue number7
Publication statusPublished - 2000


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