Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization
Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization
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DOI：
10.1007/s12274-017-1600-9
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发表时间：
2017-06
期刊：
影响因子：
9.9
通讯作者：
Yingyan Zhang;Q. Pei;Z. Sha;Yongwei Zhang;Huajian Gao
中科院分区：
文献类型：
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作者：
Yingyan Zhang;Q. Pei;Z. Sha;Yongwei Zhang;Huajian Gao
五角石墨烯（PG）是一种完全由碳五边形组成的新型二维材料，具有比石墨烯低得多的断裂应力和应变。一个悬而未决的问题是，这些属性是否以及如何得到增强。在这里，使用分子动力学模拟，我们研究的变形和破坏过程的PG功能化与不同的官能团。我们发现，完全的化学功能化导致PG的破坏应力和应变显着增加高达86.6%和82.4%，分别。这种增强的根本原因是原始和部分官能化的PG中的屈曲五边形环在拉伸下可以容易地转变成平面多边形环;相反，PG的完全官能化强烈地稳定了其结构并防止了这种转变，从而显著增加了失效应力和应变。我们的研究结果表明，一个可能的路线，以提高PG的机械性能，在纳米复合材料和纳米器件的潜在应用。
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.