• 文献标题:   Simulations of Graphene Sheets Based on the Finite Element Method and Density Functional Theory: Comparison of the Geometry Modeling under the Influence of Defects
  • 文献类型:   Article
  • 作  者:   YENGEJEH SI, KAZEMI SA, IVASENKO O, OCHSNER A
  • 作者关键词:   nanosheet, finite element method, density functional theory, vacancy, natural frequency
  • 出版物名称:   JOURNAL OF NANO RESEARCH
  • ISSN:   1662-5250 EI 1661-9897
  • 通讯作者地址:   Griffith Univ
  • 被引频次:   1
  • DOI:   10.4028/www.scientific.net/JNanoR.47.128
  • 出版年:   2017

▎ 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.