Molecular dynamics study of the formation of a self-assembled monolayer on gold

Yoonho Ahn, Joyanta K. Saha, George C Schatz, Joonkyung Jang

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Molecular dynamics simulations have been used to study the formation of nanoscale islands of self-assembled monolayers (SAMs) starting from alkanethiol molecules initially lying down in a disordered physisorbed layer on gold. These islands form when tens of alkane thiols stand up together within tens of ns after chemisorption begins. The alkane chains in these islands are found to be tilted, and the tilt direction precesses around the center of the island. This precession, together with the packing of the sulfur atoms, signals the formation of a SAM island, occurring prior to the tilting and orientation ordering of the chains.

Original languageEnglish
Pages (from-to)10668-10674
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number21
DOIs
Publication statusPublished - Jun 2 2011

Fingerprint

Alkanes
Self assembled monolayers
Gold
Paraffins
Molecular dynamics
gold
molecular dynamics
Chemisorption
Sulfur
Sulfhydryl Compounds
alkanes
Atoms
Molecules
Computer simulation
precession
thiols
chemisorption
sulfur
atoms
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Molecular dynamics study of the formation of a self-assembled monolayer on gold. / Ahn, Yoonho; Saha, Joyanta K.; Schatz, George C; Jang, Joonkyung.

In: Journal of Physical Chemistry C, Vol. 115, No. 21, 02.06.2011, p. 10668-10674.

Research output: Contribution to journalArticle

Ahn, Yoonho ; Saha, Joyanta K. ; Schatz, George C ; Jang, Joonkyung. / Molecular dynamics study of the formation of a self-assembled monolayer on gold. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 21. pp. 10668-10674.
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