Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction

Cheng, Yingchun; Schwingenschlögl, Udo; Zhu, Zhiyong

Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction

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Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction.pdf (753.79 KB)

Type

Article

Authors

Cheng, Yingchun

Schwingenschlögl, Udo

Zhu, Zhiyong

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2012-10-01

Print Publication Date

2012

Date

2012-10-01

Abstract

The structural and mechanical properties of graphene nanoribbons (GNRs) under uniaxial tensile strain are studied by density functional theory. The ideal strength of a zigzag GNR (120 GPa) is close to that of pristine graphene. However, for a GNR with both edges reconstructed to pentagon–heptagon pairs (from hexagon–hexagon pairs) it decreases to 94 GPa and the maximum tensile strain is reduced to 15%. Our results constitute a comprehensive picture of the edge structure effect on the mechanical properties of GNRs.

Citation

Cheng YC, Zhu ZY, Schwingenschlögl U (2012) Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction. J Mater Chem 22: 24676. doi:10.1039/c2jm34068b.