Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization.
J Comput Chem
; 40(22): 1978-1989, 2019 08 15.
Article
en En
| MEDLINE
| ID: mdl-31069834
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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1
Bases de datos:
MEDLINE
Tipo de estudio:
Qualitative_research
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
Alemania