Recently, a new two-dimensional carbon allotrope called Penta-graphene
membrane was proposed. The Pentagraphene membrane exhibits interesting
mechanical and electronic properties, including typical band gap values
of semiconducting materials. Penta-graphene has a Cairo-tiling-like 2D
lattice of non coplanar pentagons and its mechanical properties still
have not been fully investigated. In this work, we combined reactive
molecular dynamics (MD) simulations and density functional theory (DFT)
calculations to investigate the mechanical properties and fracture
patterns of Penta-graphene membranes under tensile stress. We show that
Penta-graphene membranes can hold up to 20% of strain and that fracture
occurs only after substantial dynamical bond breaking and the formation
of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain
behavior was observed to follow two regimes, one exhibiting linear
elasticity followed by a plastic one, involving carbon atom
re-hybridization with the formation of carbon rings and chains.
%0 Journal Article
%1 WOS:000609493900002
%A Sousa, J M De
%A Aguiar, A L
%A Girao, E C
%A Fonseca, Alexandre F
%A Filho, A G Souza
%A Galvao, D S
%C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
%D 2021
%I ELSEVIER
%J CHEMICAL PHYSICS
%K DFT; Mechanical Nanotechnology; Reactive dynamics; fracture} molecular properties; {Penta-graphene;
%R 10.1016/j.chemphys.2020.111052
%T Computational study of elastic, structural stability and dynamics
properties of penta-graphene membrane
%V 542
%X Recently, a new two-dimensional carbon allotrope called Penta-graphene
membrane was proposed. The Pentagraphene membrane exhibits interesting
mechanical and electronic properties, including typical band gap values
of semiconducting materials. Penta-graphene has a Cairo-tiling-like 2D
lattice of non coplanar pentagons and its mechanical properties still
have not been fully investigated. In this work, we combined reactive
molecular dynamics (MD) simulations and density functional theory (DFT)
calculations to investigate the mechanical properties and fracture
patterns of Penta-graphene membranes under tensile stress. We show that
Penta-graphene membranes can hold up to 20% of strain and that fracture
occurs only after substantial dynamical bond breaking and the formation
of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain
behavior was observed to follow two regimes, one exhibiting linear
elasticity followed by a plastic one, involving carbon atom
re-hybridization with the formation of carbon rings and chains.
@article{WOS:000609493900002,
abstract = {Recently, a new two-dimensional carbon allotrope called Penta-graphene
membrane was proposed. The Pentagraphene membrane exhibits interesting
mechanical and electronic properties, including typical band gap values
of semiconducting materials. Penta-graphene has a Cairo-tiling-like 2D
lattice of non coplanar pentagons and its mechanical properties still
have not been fully investigated. In this work, we combined reactive
molecular dynamics (MD) simulations and density functional theory (DFT)
calculations to investigate the mechanical properties and fracture
patterns of Penta-graphene membranes under tensile stress. We show that
Penta-graphene membranes can hold up to 20% of strain and that fracture
occurs only after substantial dynamical bond breaking and the formation
of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain
behavior was observed to follow two regimes, one exhibiting linear
elasticity followed by a plastic one, involving carbon atom
re-hybridization with the formation of carbon rings and chains.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS},
author = {Sousa, J M De and Aguiar, A L and Girao, E C and Fonseca, Alexandre F and Filho, A G Souza and Galvao, D S},
biburl = {https://www.bibsonomy.org/bibtex/2788b824ed0dbab20f416f56acc04339c/ppgfis_ufc_br},
doi = {10.1016/j.chemphys.2020.111052},
interhash = {3584f30228ae28005accbe995b8989a4},
intrahash = {788b824ed0dbab20f416f56acc04339c},
issn = {0301-0104},
journal = {CHEMICAL PHYSICS},
keywords = {DFT; Mechanical Nanotechnology; Reactive dynamics; fracture} molecular properties; {Penta-graphene;},
publisher = {ELSEVIER},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Computational study of elastic, structural stability and dynamics
properties of penta-graphene membrane},
tppubtype = {article},
volume = 542,
year = 2021
}