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arXiv · 2105.01756

Dynamical Formation of Graphene and Graphane Nanoscrolls

Marcelo Lopes Pereira Júnior·Luiz Antonio Ribeiro Júnior·Douglas Soares Galvão·José Moreira de Sousa
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Abstract

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 configuration (1) and (2) for temperatures 300-1000 and 300-600 K, respectively, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).

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Marcelo Lopes Pereira Júnior, Luiz Antonio Ribeiro Júnior, Douglas Soares Galvão, José Moreira de Sousa. 2021-05-04. Dynamical Formation of Graphene and Graphane Nanoscrolls. https://doi.org/10.1016/j.cplett.2021.138919

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