Elastic properties of graphyne-based nanotubes

JM De Sousa and RA Bizao and VP Sousa and AL Aguiar and VR Coluci and NM Pugno and EC Girao and AG Souza and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 170, UNSP 109153 (2019).

DOI: 10.1016/j.commatsci.2019.109153

Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets, in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes are 2D carbon-allotropes composed of atoms in sp and sp(2) hybridized states. Similarly to conventional CNTs, GNTs can present different chiralities and electronic properties. Because of the acetylenic groups (triple bonds), GNTs exhibit large sidewall pores that influence their mechanical properties. In this work, we studied the mechanical response of GNTs under tensile stress using fully atomistic molecular dynamics simulations and density functional theory (DFT) calculations. Our results show that GNTs mechanical failure (fracture) occurs at larger strain values in comparison to corresponding CNTs, but paradoxically with smaller ultimate strength and Young's modulus values. This is a consequence of the combined effects of the existence of triple bonds and increased porosity/flexibility due to the presence of acetylenic groups.

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