Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization
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Updated: Jan 25, 2026

Tethered Bilayer Lipid Membranes to Monitor Heat Transfer between Gold Nanoparticles and Lipid Membranes
Published on: December 8, 2020
Antonia Freibert1,2, Johannnes M Dieterich1, Bernd Hartke1
1Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24098, Kiel, Germany.
Abstract:
We employ nondeterministic global cluster structure optimization, based on the evolutionary algorithms paradigm, to model the self-assembly of complex molecules on a surface. As a real-life application example directly related to many recent experiments, we use this approach for the assembly of triazatriangulene "platform" molecules on the Au(111) surface. Without additional restrictions like spatial discretizations, coarse-graining or precalculated adsorption poses, and despite the proof-of-principle character of this study, we achieve satisfactory qualitative agreement with several experimental observations and can provide answers to questions that experiments on these species had left open so far. © 2019 Wiley Periodicals, Inc.
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