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arXiv · 2208.00200

Dynamical Formation of Graphene and Graphane Nanoscrolls

M. L. Pereira Júnior·L. A. Ribeiro Júnior·D. S. Galvão·J. M. 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 configurations (1) and (2) for temperatures 300-1000 K, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).

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M. L. Pereira Júnior, L. A. Ribeiro Júnior, D. S. Galvão, J. M. De Sousa. 2022-07-30. Dynamical Formation of Graphene and Graphane Nanoscrolls. https://arxiv.org/abs/2208.00200

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