Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain

2013-02-01
Tuzun, Burcu
Erkoç, Şakir
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.

Citation Formats
B. Tuzun and Ş. Erkoç, “Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol. 10, no. 2, pp. 470–480, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56580.