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

Abstract

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
Pages211-216
Number of pages6
Volume291
ISBN (Print)1558991867
StatePublished - 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Other

OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA
Period11/30/9212/3/92

Fingerprint

Molecular mechanics
Chemisorption
Molecular dynamics
Monolayers
Sulfhydryl Compounds
Gold
Derivatives
Computer simulation
Substrates

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Shnidman, Y., Eilers, J. E., Ulman, A., & Sellers, H. (1993). Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates. In Materials Theory and Modelling (Vol. 291, pp. 211-216). Publ by Materials Research Society.

Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates. / Shnidman, Yitzhak; Eilers, James E.; Ulman, Abraham; Sellers, Harrell.

Materials Theory and Modelling. Vol. 291 Publ by Materials Research Society, 1993. p. 211-216.

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

Shnidman, Y, Eilers, JE, Ulman, A & Sellers, H 1993, Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates. in Materials Theory and Modelling. vol. 291, Publ by Materials Research Society, pp. 211-216, Proceedings of the Materials Research Society Symposium, Boston, MA, USA, 11/30/92.
Shnidman Y, Eilers JE, Ulman A, Sellers H. Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates. In Materials Theory and Modelling. Vol. 291. Publ by Materials Research Society. 1993. p. 211-216
Shnidman, Yitzhak ; Eilers, James E. ; Ulman, Abraham ; Sellers, Harrell. / Molecular mechanics and dynamics studies of chemisorbed monolayers of alkanethiolates. Materials Theory and Modelling. Vol. 291 Publ by Materials Research Society, 1993. pp. 211-216
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