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

Yingchun Cheng; Udo Schwingenschlögl; Zhiyong Zhu

doi:10.1039/c2jm34068b

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

Yingchun Cheng, Udo Schwingenschlögl, Zhiyong Zhu

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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.

Original language	English (US)
Pages (from-to)	24676
Journal	Journal of Materials Chemistry
Volume	22
Issue number	47
DOIs	https://doi.org/10.1039/c2jm34068b
State	Published - Oct 1 2012

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https://repository.kaust.edu.sa/bitstream/10754/315767/1/Mechanical%20failure%20of%20zigzag%20graphene%20nanoribbons%20under%20tensile%20strain%20induced%20by%20edge%20reconstruction.pdf

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title = "Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction",

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.",

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AU - Cheng, Yingchun

AU - Schwingenschlögl, Udo

AU - Zhu, Zhiyong

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PY - 2012/10/1

Y1 - 2012/10/1

N2 - 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.

AB - 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.

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JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

IS - 47

ER -

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

Abstract

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