Influence of molecule-surface and molecule-molecule interactions on two-dimensional patterns formed by functionalised aromatic molecules

Sara Fortuna, Karen Johnston

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
10 Downloads (Pure)


Molecules self-assemble on surfaces forming a variety of patterns that depend on the relative strength between the intermolecular and molecule–surface interactions. In this study, the effect of the physisorption/chemisorption interplay on self-assembly is investigated using Monte Carlo simulations. The molecules are modeled as hexagonal tiles capable of assuming two distinct adsorption states, with different diffusion properties, on a hexagonal lattice. The self-assembled structures that emerge by tuning the molecule–surface and molecule–molecule interactions are systematically mapped out to develop understanding of their phase behavior. The resulting phase diagrams will guide the engineering of novel molecules to obtain desired collective structural properties for the development of innovative two-dimensional devices.
Original languageEnglish
Number of pages8
JournalJournal of Physical Chemistry C
Early online date9 Mar 2018
Publication statusE-pub ahead of print - 9 Mar 2018


  • molecule self assembly
  • Monte Carlo simulation
  • monolayers

Cite this