Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates

Yitzhak Shnidman, James E. Eilers, Abraham Ulman, Harrell Sellers

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We study ordering within closely packed monolayers of thiol derivatives self-assembled on gold substrates by chemisorption from solution. We discuss constant stress molecular mechanics and dynamics simulations of alkanethiolate monolayers on Au(111) and Au(100) surfaces. In the first case, we use the MM2 force field augmented with classical chemisorption parameters obtained from fitting to results of ab initio quantum mechanical calculations. In the second, the chemisorption to the Au(100) surface was accomplished by using harmonic constraints to restrict the thiolate groups to the square lattice. It is shown that two chemisorption modes of alkanethiolate on Au(111) exist, and that both give closely packed ordered monolayers. In the system on Au(100), rearrangement towards close-packing is achieved at the expense of distortions that increase the intrachain elastic energy.

Original languageEnglish (US)
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Number of pages6
ISBN (Print)1558991867
StatePublished - 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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