Journal
CHEMICAL PHYSICS LETTERS
Volume 780, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138919
Keywords
Reactive Molecular Dynamics; Graphene Nanoribbons; Graphane Nanoribbons; Carbon Nanoscrolls; Self-Scrolling
Funding
- CNPq
- FAPESP
- FAP-DF
- CAPES [88882.383674/2019-01]
- Center for Computing in Engineering and Sciences at Unicamp through the FAPESP/CEPID Grants [2013/08293-7, 2018/11352-7]
- Brazilian Research Council FAP-DF [00193.0000248/2019-32]
- CNPq [302236/2018-0]
- IFD/UnB [01/2020, 23106.090790/2020-86]
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In this study, the effects of hydrogenation and temperature on the self-scrolling process of carbon nanoscrolls were investigated through molecular dynamics simulations. The results showed that nanoribbons exhibited different scrolling behaviors when interacting with carbon nanotubes under different configurations.
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a carbon nanotube (CNT) have been studied by molecular dynamics simulations for three configurations: (1) graphene/graphene/CNT; (2) graphene/graphane/CNT, and (3) graphane/graphane/CNT. Graphane refers to a fully hydrogenated graphene nanoribbon. Nanoscroll formation is observed for configurations (1) and (2) for temperatures 300-1000 K, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).
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