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Exploring self‐organization of molecular tether molecules on a gold surface by global structure optimization
Author(s) -
Freibert Antonia,
Dieterich Johannnes M.,
Hartke Bernd
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25853
Subject(s) - nondeterministic algorithm , granularity , surface (topology) , computer science , cluster (spacecraft) , molecule , global optimization , theoretical computer science , nanotechnology , algorithm , materials science , physics , mathematics , geometry , quantum mechanics , programming language , operating system
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.