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首页> 外文期刊>Journal of nano research >Simulations of Graphene Sheets Based on the Finite Element Method and Density Functional Theory: Comparison of the Geometry Modeling under the Influence of Defects
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Simulations of Graphene Sheets Based on the Finite Element Method and Density Functional Theory: Comparison of the Geometry Modeling under the Influence of Defects

机译：基于有限元方法和密度泛函理论的石墨烯片模拟：缺陷影响下的几何建模比较

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摘要

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.
机译：在本研究中，产生了不完善的石墨烯片，并通过有限元分析研究了它们的振动特性。检查了空位在这些纳米结构的排列中的作用。基于两种不同方法获得了无缺陷和不完美的纳米片的基本频率。第一种方法是纯有限元模拟。用于比较目的的第二种方法是最近报道的改进的有限元模拟，在该模拟中，首先根据密度泛函理论（DFT）评估缺陷的附近，然后将改进的几何图形实现为有限元模型。这项研究的发现表明，石墨烯片的基频通过呈现微观缺陷来降低这些纳米材料的形成而降低。此外，还指出，在所有考虑的情况下，基于更精确的DFT模拟的几何形状都可以更大程度地降低板材的基本频率。

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