Structure of c(4×2) superlattice in alkanethiolate self-assembled monolayers

Reena Bhatia, Barbara J. Garrison

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Molecular dynamic simulations have been used to elucidate the c(4×2) superlattice structure of CH3-(CH2)n-1S- chains self-assembled on Au{111}. This superlattice of a (√3×√3)R30° overlayer has been observed in several experimental studies. Using experimental clues as guidelines, a systematic study of the phase-space of the orientations of the chain backbones and their directions of tilt has been performed. Three possible structures for monolayers formed from long chains (n ≥ 12) and one for short ones (n = 4,6) all of which are consistent with the symmetry suggested by X-ray diffraction experiments are identified. Two of the four structures proposed show the same surface topology as predicted by scanning tunneling microscopy. The simulations also show that a complex interplay exists among the azimuthal tilt direction, the polar tilt angle, and the chain backbone orientation.

Original languageEnglish (US)
Pages (from-to)4038-4043
Number of pages6
Issue number15
StatePublished - Jul 23 1997

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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