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Property Analysis of SiC-Crystals Grafted with Graphene Using Molecular Dynamics Simulations

  • Silicon carbide and graphene possess extraordinary chemical and physical properties. Here, these different systems are linked and the changes in structural and dynamic properties are investigated. For the simulations performed a classical molecular dynamic (MD) approach was used. In this approach, a graphene layer (N = 240 atoms) was grafted at different distances on top of a 6H-SiC structure (N = 2400 atoms) and onto a 3C-SiC structure (N = 1728 atoms). The distances between the graphene and the 6H are 1.0, 1.3 and 1.5 Å and the distances between the graphene layer and the 3C-SiC are 2.0, 2.3, and 2.5 Å. Each system has been equilibrated at room temperature until no further relaxation was observed. The 6H-SiC structure in combination with graphene proves to be more stable compared to the combination with 3C-SiC. This can be seen well in the determined energies. Pair distribution functions were influenced slightly by the graphene layer due to steric and energetic changes. This becomes clear from the small shifts of the C-C distances. Interactions as well as bonds between graphene and SiC lead to the fact that small shoulders of the high-frequency SiC-peaks are visible in the spectra and at the same time the high-frequency peaks of graphene are completely absent.

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Document Type:Article
Author:Taraneh Lewtschenko, Maya Pagel, Niklas Wenzel, Christina Oligschleger
Parent Title (English):Journal of Materials Science and Chemical Engineering
First Page:1
Last Page:15
Publisher:Scientific Research Publishing
Publishing Institution:Hochschule Bonn-Rhein-Sieg
Date of first publication:2022/11/10
Copyright:Copyright © 2022 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0).
Keyword:Graphene; Molecular dynamics; Nano-Systems; Silicon Carbides
Departments, institutes and facilities:Fachbereich Angewandte Naturwissenschaften
Dewey Decimal Classification (DDC):6 Technik, Medizin, angewandte Wissenschaften / 66 Chemische Verfahrenstechnik / 660 Chemische Verfahrenstechnik
Entry in this database:2022/11/24
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International