Issue 6, 1994

Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111)

Abstract

The structure of self-assembled monolayers of a long-chain perfluoro mercaptan has been investigated using molecular dynamics simulations. The particular system investigated, namely perfluorooctyl mercaptoethylamide, has been chosen because it offers the possibility of generating a Teflon-like coating on top of a polar film consisting of hydrogen-bonded peptide groups. We find that the monolayer consists of close-packed perfluoro alkanes standing more or less upright and of hydrogen-bonded chains of peptide groups. The intramolecular flexibility of the molecule enables it to form hydrogen bonds with the peptide oxygen and nitrogen separated by ca. 2.8 Å and to accommodate simultaneously the 5.8 Å spacing of the tails. From our molecular dynamics simulations we have also determined the spectrum of the motion of the polarization associated with the peptide groups.

Article information

Article type
Paper

J. Mater. Chem., 1994,4, 793-803

Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111)

U. Röthlisberger, M. L. Klein and M. Sprik, J. Mater. Chem., 1994, 4, 793 DOI: 10.1039/JM9940400793

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