2019/11/27 by J. M. De Sousa, A. L. Aguiar, De Sousa, J. M. +11
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1911.12251
arxiv created 2019/11/27 · openalex publication_date 2019/11/27 · arxiv updated 2019/11/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Membranes of carbon allotropes comprised solely of densely packed pentagonal rings, known as pentagraphene, exhibit negative Poisson's ratio (auxetic behavior) and a bandgap of 3.2 eV. In this work, we investigated the structural stability, mechanical and fracture properties of nanotubes formed by rolling up pentagraphene membranes, the so-called pentagraphene nanotubes (PGNTs). Single-walled PGNT of three distinct configurations: zigzag, α-armchair, and β-armchair were studied combining first-principles calculations and reactive molecular dynamics simulations. Our results showed Young's modulus values of 680-800 GPa, critical strain of 18-21%, and ultimate tensile stress of 85-110 GPa. We also observed auxetic behavior. During stretching at room temperature, we observed a transition between β-armchair to α-armchair PGNT close to the critical strain. With relation to fracture patterns, we observed that mechanical failure starts at bonds mostly aligned to the stretching direction and after tube radial collapse.