Simulations of Graphene Sheets Based on the Finite Element Method and Density Functional Theory: Comparison of the Geometry Modeling under the Influence of Defects

Abstract:

In the present research, imperfect graphene sheets were generated and their vibrational property was studied via finite element analysis. The effect of vacant sites in the arrangement of these nano-structures was examined. The fundamental frequency of the defect free and imperfect nano-sheets was acquired based on two different approaches. The first approach was a pure finite element simulation. The second approach for comparison purpose was a recently reported refined finite element simulation at which the vicinity of a defect was first evaluated according to the density functional theory (DFT) and then the refined geometry was implemented into a finite element model. The findings of this research show that the fundamental frequency of graphene sheets decreases by presenting microscopic imperfection to the formation of these nano-materials. In addition, it was pointed out that the geometry based on the more precise DFT simulations gives a higher decrease in the fundamental frequency of the sheets for all considered cases.

• Periodical: Journal of Nano Research (Volume 47)
• Pages: 128-135
• DOI: https://doi.org/10.4028/www.scientific.net/JNanoR.47.128
• Online since: May 2017
• Authors: Sadegh Imani Yengejeh*, Seyedeh Alieh Kazemi, Oleksandr Ivasenko, Andreas Öchsner
• Keywords: Density Functional Theory, Finite Element Method, Nano-Sheet, Natural Frequency, Vacancy

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