title: Atomically Precise Prediction of 2D Self-Assembly of Weakly Bonded Nanostructures: STM Insight into Concentration-Dependent Architectures.
abstract: A joint experimental and computational study is reported on the concentration-dependant self-assembly of a flat C3 -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 C3h or Cs 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.
authors.affiliation: ISIS & icFRC, Université de Strasbourg & CNRS, 8 allée Gaspard Monge, 67000, Strasbourg, France.
authors.forename: Mohamed
authors.initials: M
authors.lastname: El Garah
authors.affiliation: Faculty of Mechanical Science and Engineering, Institute for Materials Sciences and Max Bergmann Center of Biomaterials, 01062, Dresden, Germany.|Institute for Materials Science, Dresden Center for Computational Materials Science (DCCMS) and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062, Dresden, Germany.
authors.forename: Arezoo
authors.initials: A
authors.lastname: Dianat
authors.affiliation: ISIS & icFRC, Université de Strasbourg & CNRS, 8 allée Gaspard Monge, 67000, Strasbourg, France.
authors.forename: Andrea
authors.initials: A
authors.lastname: Cadeddu
authors.affiliation: Faculty of Mechanical Science and Engineering, Institute for Materials Sciences and Max Bergmann Center of Biomaterials, 01062, Dresden, Germany.|Institute for Materials Science, Dresden Center for Computational Materials Science (DCCMS) and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062, Dresden, Germany.
authors.forename: Rafael
authors.initials: R
authors.lastname: Gutierrez
authors.affiliation: ISIS & icFRC, Université de Strasbourg & CNRS, 8 allée Gaspard Monge, 67000, Strasbourg, France.
authors.forename: Marco
authors.initials: M
authors.lastname: Cecchini
authors.affiliation: Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT, 84112, USA.
authors.forename: Timothy R
authors.initials: TR
authors.lastname: Cook
authors.affiliation: ISIS & icFRC, Université de Strasbourg & CNRS, 8 allée Gaspard Monge, 67000, Strasbourg, France.
authors.forename: Artur
authors.initials: A
authors.lastname: Ciesielski
authors.affiliation: Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT, 84112, USA.
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Stang
authors.affiliation: Faculty of Mechanical Science and Engineering, Institute for Materials Sciences and Max Bergmann Center of Biomaterials, 01062, Dresden, Germany.|Institute for Materials Science, Dresden Center for Computational Materials Science (DCCMS) and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062, Dresden, Germany.
authors.forename: Gianaurelio
authors.initials: G
authors.lastname: Cuniberti
authors.affiliation: ISIS & icFRC, Université de Strasbourg & CNRS, 8 allée Gaspard Monge, 67000, Strasbourg, France.
authors.forename: Paolo
authors.initials: P
authors.lastname: Samorì
keywords: density functional theory; hydrogen bonding; interfaces; self-assembly