Agradecimentos: This work was supported by CAPES, CNPq, FAPESP, FAPDF, and ERC and the Graphene FET Flagship. J.M.S., R.A.B., and D.S.G. thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grants 2013/08293 7 and #2018/11352-7....

Agradecimentos: This work was supported by CAPES, CNPq, FAPESP, FAPDF, and ERC and the Graphene FET Flagship. J.M.S., R.A.B., and D.S.G. thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grants 2013/08293 7 and #2018/11352-7. L.A.R.J., A.L.A, and W.H.S.B. acknowledges CENAPAD-SP for computer time. A. L. A. acknowledges CNPq (Process No. 427175/20160) for financial support. W.H.S.B. and A.L.A. thank the Laboratório de Simulação Computacional Cajuína (LSCC) at Universidade Federal do Piauí for computational support. Finally, L.A.R.J acknowledges the financial support from a Brazilian Research Council FAPDF and CNPq grants 00193.0000248/2019 - 32 and 302236/2018 - 0, respectively

Abstract: Phagraphene (PhaG) is a quasi-planar 2D structure composed of 5 - 6 - 7 ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD) simulations. For comparison purposes, the results...

Abstract: Phagraphene (PhaG) is a quasi-planar 2D structure composed of 5 - 6 - 7 ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD) simulations. For comparison purposes, the results were also contrasted to similar carbon nanotubes (CNTs). Results showed that PhaNTs and CNTs present similar brittle fracture mechanisms. The Young's modulus values obtained for PhaNTs were smaller than the corresponding ones for CNTs. Both, PhaNTs and CNTs, present equivalent fracture strains ranging between 15% and 20%. For the ultimate strength values, CNTs present values about 30% higher than the corresponding ones for PhaNTs

COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES

CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ

427175/20160; 302236/2018 - 0

FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP

2013/08293 7; 2018/11352-7

FUNDAÇÃO DE APOIO À PESQUISA DO DISTRITO FEDERAL - FAPDF

00193.0000248/2019 - 32

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