%0 Journal Article %1 WOS:000498062100003 %A Sousa, J M De %A Bizao, R A %A Filho, V P Sousa %A Aguiar, A L %A Coluci, V R %A Pugno, N M %A Girao, E C %A Filho, A G Souza %A Galvao, D S %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2019 %I ELSEVIER %J COMPUTATIONAL MATERIALS SCIENCE %K Density Graphyne; Mechanical Nanotechnology} Reactive dynamics; functional molecular nanotubes; properties; theory; {Carbon %R 10.1016/j.commatsci.2019.109153 %T Elastic properties of graphyne-based nanotubes %V 170 %X 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.

@article{WOS:000498062100003, 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.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Sousa, J M De and Bizao, R A and Filho, V P Sousa and Aguiar, A L and Coluci, V R and Pugno, N M and Girao, E C and Filho, A G Souza and Galvao, D S}, biburl = {https://www.bibsonomy.org/bibtex/218b9294e0bb8eed115e058f5a8023853/ppgfis_ufc_br}, doi = {10.1016/j.commatsci.2019.109153}, interhash = {c91bedb81bec04f4e0660c986ebf7a45}, intrahash = {18b9294e0bb8eed115e058f5a8023853}, issn = {0927-0256}, journal = {COMPUTATIONAL MATERIALS SCIENCE}, keywords = {Density Graphyne; Mechanical Nanotechnology} Reactive dynamics; functional molecular nanotubes; properties; theory; {Carbon}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Elastic properties of graphyne-based nanotubes}, tppubtype = {article}, volume = 170, year = 2019 }