Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD results with Monte Carlo results on a

• diffraction pattern and average association number. Keywords: 2D materials; coarse-grained model; molecular simulations; self-assembly; structural characterization; tripod building blocks; Introduction On-surface synthesis is a newly developing field in chemistry that aims at making use of solid surfaces as

• findings. Model and Simulation Details In this paper, we have used the same approach as in [37][39][40], which is a coarse-grained MD model, now extended to describe the behavior of tripod building blocks. One of the examples of chemical compounds with this molecular geometry is benzene-1,3,5-tricarboxylic