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A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene

机译:氢功能化石墨烯力学性能的分子动力学研究

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摘要

Molecular dynamics simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene for H-coverages spanning the entire range from graphene (H-0) to graphane (H-100). We find that the Young's modulus, tensile strength, and fracture strain of the functionalized graphene deteriorate drastically with increasing H-coverage up to about 30. Beyond this limit the mechanical properties remain insensitive to H-coverage. While the Young's modulus of graphane is smaller than that of graphene by 30, the tensile strength and fracture strain show a much larger drop of about 65. We show that this drastic deterioration in mechanical strength arises both from the conversion of sp2 to sp3 bonding and due to easy-rotation of unsupported sp3 bonds. Our results suggest that the coverage-dependent deterioration of the mechanical properties must be taken into account when analyzing the performance characteristics of nanode-vices fabricated from functionalized graphene sheets.
机译:已经进行了分子动力学模拟,以研究氢功能化石墨烯在从石墨烯 (H-0%) 到石墨烷 (H-100%) 的整个范围内的氢覆盖率的力学性能。我们发现,随着氢覆盖率的增加,功能化石墨烯的杨氏模量、拉伸强度和断裂应变急剧恶化,最高可达30%左右。超过此限值,机械性能对氢覆盖率仍然不敏感。虽然石墨烷的杨氏模量比石墨烯小30%,但拉伸强度和断裂应变的下降幅度要大得多,约为65%。我们表明,机械强度的这种急剧恶化既是由于 sp2 键向 sp3 键的转化引起的,也是由于无支撑的 sp3 键的易旋转引起的。我们的结果表明,在分析由功能化石墨烯片制备的纳米技术的性能特征时,必须考虑机械性能的覆盖率依赖性劣化。

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