- Title
- Simulations of graphene sheets based on the finite element method and density functional theory: comparison of the geometry modeling under the influence of defects
- Creator
- Yengejeh, Sadegh Imani; Kazemi, Seyedeh Alieh; Ivasenko, Oleksandr; Öchsner, Andreas
- Relation
- Journal of Nano Research Vol. 47, p. 128-135
- Publisher Link
- http://dx.doi.org/10.4028/www.scientific.net/JNanoR.47.128
- Publisher
- Scientific.Net
- Resource Type
- journal article
- Date
- 2017
- Description
- 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.
- Subject
- nano sheet; fintie element method; density functional theory; vacancy; natural frequency
- Identifier
- http://hdl.handle.net/1959.13/1399512
- Identifier
- uon:34618
- Identifier
- ISSN:1662-5250
- Language
- eng
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