Premium
Atomically Precise Prediction of 2D Self‐Assembly of Weakly Bonded Nanostructures: STM Insight into Concentration‐Dependent Architectures
Author(s) -
El Garah Mohamed,
Dianat Arezoo,
Cadeddu Andrea,
Gutierrez Rafael,
Cecchini Marco,
Cook Timothy R.,
Ciesielski Artur,
Stang Peter J.,
Cuniberti Gianaurelio,
Samorì Paolo
Publication year - 2016
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201502957
Subject(s) - scanning tunneling microscope , self assembly , monolayer , materials science , molecule , density functional theory , nanostructure , chemical physics , supramolecular chemistry , planar , graphite , nanotechnology , benzene , crystallography , computational chemistry , chemistry , computer graphics (images) , organic chemistry , computer science , composite material
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.