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Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization

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Abstract

Penta-graphene (PG), a newly proposed two-dimensional material composed entirely of carbon pentagons, is believed to possess much lower failure stress and strain than those of graphene. An open question is whether and how these properties can be enhanced. Herein using molecular dynamics simulations, we examine the deformation and failure processes of PG functionalized with different functional groups. We reveal that complete chemical functionalization leads to remarkable increases in the failure stress and strain of PG by up to 86.6% and 82.4%, respectively. The underlying reason for this enhancement is that the buckled pentagonal rings in pristine and partially functionalized PGs can easily transform into planar polygon rings under stretching; in contrast, complete functionalization of PG strongly stabilizes its structure and prevents such transformation, thereby significantly increasing the failure stress and strain. Our findings suggest a possible route to enhance the mechanical properties of PG for potential applications in nanocomposites and nanodevices.

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Acknowledgements

The authors gratefully acknowledge the computational support provided by Intersect Australia Ltd and A*STAR Computational Resource Centre of Singapore. This work was partially supported by a grant from the Science and Engineering Research Council, A*STAR, Singapore (152-70-00017). H. J. G. acknowledges support from the National Science Foundation (No. CMMI- 1634492).

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Authors and Affiliations

  1. School of Computing, Engineering and Mathematics, Western Sydney University, Penrith, NSW, 2751, Australia

    Yingyan Zhang

  2. Institute of High Performance Computing, A*STAR, Singapore, 138632, Singapore

    Qingxiang Pei & Yongwei Zhang

  3. International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi’an Jiaotong University, Xi’an, 710049, China

    Zhendong Sha

  4. School of Engineering, Brown University, Providence, Rhode Island, 02912, USA

    Huajian Gao

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  1. Yingyan Zhang
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  4. Yongwei Zhang
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  5. Huajian Gao
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Correspondence to Qingxiang Pei or Huajian Gao.

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Zhang, Y., Pei, Q., Sha, Z. et al. Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization. Nano Res. 10, 3865–3874 (2017). https://doi.org/10.1007/s12274-017-1600-9

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