Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain


Tuzun B., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.10, no.2, pp.470-480, 2013 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 10 Issue: 2
  • Publication Date: 2013
  • Doi Number: 10.1166/jctn.2013.2721
  • Journal Name: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.470-480

Abstract

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.