Computer modeling of 2D supramolecularnanoporous monolayers self-assembled ongraphite

Nano-porous two-dimensional molecular crystals, self-assembled on atomically flat host surfaces offer abroad range of possible applications, from molecular electronics to future nano-machines. Computerassisteddesigning of such complex structures requires numerically intensive modeling methods. Here...

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Published in:Nanoscale 2019-11, Vol.11 (44), p.21284-21290
Main Authors: St.John, Alexandre, Roth, Michael W., Firlej, Lucyna, Kuchta, B, Charra, F., Wexler, C
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Language:English
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Condensed Matter
Materials Science
Physics
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container_issue 44
container_start_page 21284
container_title Nanoscale
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creator St.John, Alexandre
Roth, Michael W.
Firlej, Lucyna
Kuchta, B
Charra, F.
Wexler, C
description Nano-porous two-dimensional molecular crystals, self-assembled on atomically flat host surfaces offer abroad range of possible applications, from molecular electronics to future nano-machines. Computerassisteddesigning of such complex structures requires numerically intensive modeling methods. Here wepresent the results of extensive, fully atomistic simulations of self-assembled monolayers of interdigitatedmolecules of 1,3,5-tristyrilbenzene substituted by C6 alkoxy peripheral chains (TSB3,5-C6), depositedonto highly-ordered pyrolytic graphite. Structural and electronic properties of the TSB3,5-C6 moleculeswere determined from ab initio calculations, then used in Molecular Dynamics simulations to analyze themechanism of formation, epitaxy, and stability of the TSB3,5-C6 nanoporous superlattice. We show thatthe monolayer disordering results from the competition between flexibility of the C6 chains and theirstabilization by interdigitation. The inclusion of guest molecules (benzene and pyrene) into superlatticenanopores stabilizes the monolayer. The alkoxy chain mobility and available pore space defines thesystems dynamics, essential for potential application.
doi_str_mv 10.1039/c9nr05710b
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subjects Computational Physics
Condensed Matter
Materials Science
Physics
title Computer modeling of 2D supramolecularnanoporous monolayers self-assembled ongraphite
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