Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain

Date

2013-02-01

Author

Tuzun, Burcu
Erkoç, Şakir

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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.

Subject Keywords

Electrical and Electronic Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Computational Mathematics

URI

https://hdl.handle.net/11511/56580

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2013.2721

Collections

Department of Physics, Article

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Citation Formats

B. Tuzun and Ş. Erkoç, “Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 470–480, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56580.