Journal
SMALL
Volume 12, Issue 3, Pages 343-350Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.201502957
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Funding
- ERC project SUPRAFUNCTION [GA-257305]
- Agence Nationale de la Recherche through the LabEx project Chemistry of Complex Systems [ANR-10-LABX-0026_CSC]
- International Center for Frontier Research in Chemistry (icFRC)
- German Research Foundation (DFG) within the Cluster of Excellence Center for Advancing Electronics Dresden
- Center for Information Services and High Performance Computing (ZIH) at TU Dresden
- NSF [CHE 0820955]
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A joint experimental and computational study is reported on the concentration-dependant self-assembly of a flat C-3-symmetric molecule on a graphite surface. As a model system a tripodal molecule, 1,3,5-tris(pyridin-3-ylethynyl) benzene, has been chosen, which can adopt either C-3h or C-s symmetry when planar, as a result of pyridyl rotation along the alkynyl spacers. Density functional theory (DFT) simulations of 2D nanopatterns with different surface coverage reveal that the molecule can generate different types of self-assembled motifs. The stability of fourteen 2D patterns and the influence of concentration are analyzed. It is found that ordered, densely packed monolayers and 2D porous networks are obtained at high and low concentrations, respectively. A concentration-dependent scanning tunneling microscopy (STM) investigation of this molecular self-assembly system at a solution/graphite interface reveals four supramolecular motifs, which are in perfect agreement with those predicted by simulations. Therefore, this DFT method represents a key step forward toward the atomically precise prediction of molecular self-assembly on surfaces and at interfaces.
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