Computer modeling of 2D supramolecular nanoporous monolayers self-assembled on graphite
| Autor: | Bogdan Kuchta, Lucyna Firlej, Michael W. Roth, Carlos Wexler, Fabrice Charra, Alexander St. John |
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| Přispěvatelé: | Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Department of Physics and Astronomy [Columbia], University of Missouri [Columbia], Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), CEA Paris Saclay |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Nanoporous Superlattice Supramolecular chemistry Molecular electronics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph] Molecular dynamics Chemical physics Ab initio quantum chemistry methods Monolayer [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] General Materials Science Pyrolytic carbon 0210 nano-technology |
| Zdroj: | Nanoscale Nanoscale, 2019, 11 (44), pp.21284-21290. ⟨10.1039/c9nr05710b⟩ Nanoscale, Royal Society of Chemistry, 2019, 11 (44), pp.21284-21290. ⟨10.1039/c9nr05710b⟩ |
| ISSN: | 2040-3372 2040-3364 |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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