• 文献标题:   Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain
  • 文献类型:   Article
  • 作  者:   TUZUN B, ERKOC S
  • 作者关键词:   monovacancy, divacancy, stone wales defect, carbon nanosheet, graphene, nanoribbon, molecular dynamics simulation, atomistic potential
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955
  • 通讯作者地址:   Middle E Tech Univ
  • 被引频次:   6
  • DOI:   10.1166/jctn.2013.2721
  • 出版年:   2013

▎ 摘  要

Structural properties of pristine and defective graphene nanoribbons have been investigated by stretching them under 5 percent and 10 percent uniaxial strain until the nanoribbons fracture. The stretching process have been carried out by performing molecular dynamics simulations at 1 K and 300 K to determine the temperature effect on the structure of the graphene nanoribbons. Results of the simulations indicated that the conformation of the initial graphene nanoribbon model, temperature, and stretching speed have a considerable effect on the structural properties, however they have a slight effect on the strain value. The maximum strain at which fracture occurs is found to be 46.41 percent for zigzag 8 layer pristine graphene nanoribbon at 1 K and fast stretching process. On the other hand, the defect formation energy is strongly affected from temperature and nanoribbon type. Stone-Wales formation energy is calculated to be 1.60 eV at 1 K whereas 30.13 eV at 300 K for armchair graphene nanoribbon.