TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Lewtschenko, Taraneh
A1  - Pagel, Maya
A1  - Wenzel, Niklas
A1  - Oligschleger, Christina
T1  - Property Analysis of SiC-Crystals Grafted with Graphene Using Molecular Dynamics Simulations
JF  - Journal of Materials Science and Chemical Engineering
N2  - 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.
KW  - Silicon Carbides
KW  - Graphene
KW  - Molecular dynamics
KW  - Nano-Systems
UN  - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-65173
SN  - 2327-6045
SS  - 2327-6045
U6  - https://doi.org/10.4236/msce.2022.1011001
DO  - https://doi.org/10.4236/msce.2022.1011001
VL  - 10
IS  - 11
SP  - 1
EP  - 15
PB  - Scientific Research Publishing
ER  -