Simulations of molecular packing on a non-interacting hexagonal lattice substrate

Keisuke Fukutani, P. A. Dowben

Research output: Contribution to journalArticlepeer-review


The isomeric effects on the adsorption geometry of di-halobenzene (C 6H 4X 2; X = F, Cl, Br, I) and pentacene (C 22H 14) on the idealized non-interacting substrate are analyzed both qualitatively and quantitatively by means of Monte Carlo simulations. The shape of pentacene isomers and the relative positions of halogen atoms in di-halobenzene may be important in determination of the favored adsorption geometry, contributing to the thermodynamic and chemical factors affecting the determination of the adsorbate geometry for these system. These simple methods may be applied to any planar molecules to quantify the contributions to the adsorption geometry that arises solely from the topological or geometrical isomeric differences in the molecules of interest.

Original languageEnglish
Article number1250020
JournalSurface Review and Letters
Issue number2
Publication statusPublished - 2012 Apr


  • Di-halobenzene
  • adsorption topology
  • graphene
  • isomeric differences
  • nano-graphene fabrication
  • pentacene

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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