Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 135, Issue 18, Pages 6942-6950Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja4002025
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Funding
- ERC project SUPRA-FUNCTION [GA-257305]
- International Center for Frontier Research in Chemistry (icFRC)
- NSF [1212799]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1212799] Funding Source: National Science Foundation
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We report a joint computational and experimental study on the concentration-dependent self-assembly of a flat C-3-symmetric molecule at surfaces. As a model system we have chosen a rigid molecular module, 1,3,5-tris(pyridine-4-ylethynyl)benzene, which can undergo self-association via hydrogen bonding (H-bonding) to form ordered 2D nanostructures. In particular, the lattice Monte Carlo method, combined with density functional calculations, was employed to explore the spontaneous supramolecular organization of this tripod-shaped molecule under surface confinement. We analyzed the stability of different weak H-bonded patterns and the influence of the concentration of the starting molecule on the 2D supramolecular packing. We found that ordered, densely packed monolayers and 2D porous networks are obtained at high and low concentrations, respectively. A concentration-dependent scanning tunneling microscopy investigation of the molecular self-assembly at a graphite-solution interface revealed supramolecular motifs, which are in perfect agreement with those obtained by simulations. Therefore, our computational approach represents a step forward toward the deterministic prediction of molecular self-assembly at surfaces and interfaces.
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