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Type: Outro documento
Title: Elastic properties of graphyne-based nanotubes
Author: Sousa, J. M. de
Bizao, R. A.
Sousa Filho, V. P.
Aguiar, A. L.
Coluci, V. R.
Pugno, N. M.
Girao, E. C.
Souza Filho, A. G.
Galvao, D. S.
Abstract: 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
Subject: Nanotubos de carbono
Teoria do funcional de densidade
Country: Holanda
Editor: Elsevier
Rights: Fechado
Identifier DOI: 10.1016/j.commatsci.2019.109153
Date Issue: 2019
Appears in Collections:FT - Artigos e Outros Documentos

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