4.6 Article

A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 15, Pages 9089-9095

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp06613c

Keywords

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Funding

  1. Brazilian research agency CAPES
  2. Brazilian research agency CNPq
  3. Brazilian research agency FAPESP
  4. Brazilian research agency FAPDF
  5. CAPES [88882.383674/2019-01]
  6. Center for Computing in Engineering and Sciences at Unicamp through the FAPESP/CEPID [2013/08293-7, 2018/11352-7]
  7. CNPq [302236/2018-0]
  8. FAP-DF [0193.0000248/2019 - 32]
  9. DPI/DIRPE/UnB [23106.057541/2020 - 89, DPI/DPG 03/2020]
  10. IFD/UnB [23106.090790/2020 - 86, 01/2020]

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The investigation through fully atomistic reactive molecular dynamics simulations reveals that amorphous carbon nanotubes and nanoscrolls have different mechanical properties and fracture patterns compared to their pristine analogs, with lower critical strain values for fracture.
Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings, which is different from that of disordered graphene. More recently, amorphous MAC-based nanotubes (a-CNT) and nanoscrolls (a-CNS) were proposed. In this work, we have investigated (through fully atomistic reactive molecular dynamics simulations) the mechanical properties and sublimation points of pristine and a-CNT and a-CNS. The results showed that a-CNT and a-CNS have distinct elastic properties and fracture patterns compared to those of their pristine analogs. Both a-CNT and a-CNS presented a non-elastic regime before their total rupture, whereas the CNT and CNS underwent a direct conversion to fractured forms after a critical strain threshold. The critical strain values for the fracture of the a-CNT and a-CNS are about 30% and 25%, respectively, and they are lower than those of the corresponding CNT and CNS cases. Although less resilient to tension, the amorphous tubular structures have similar thermal stability in relation to the pristine cases with sublimation points of 5500 K, 6300 K, 5100 K, and 5900 K for a-CNT, CNT, a-CNS, and CNS, respectively. An interesting result is that the nanostructure behavior is substantially different depending on whether it is a nanotube or a nanoscroll, thus indicating that the topology plays an important role in defining its elastic properties.

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