Dynamical Formation of Graphene and Graphane Nanoscrolls

Douglas Soares Galv\~ao; Jos\'e Moreira de Sousa; Luiz Antonio Ribeiro J\'unior; Marcelo Lopes Pereira J\'unior

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Dynamical Formation of Graphene and Graphane Nanoscrolls

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arxiv 2105.01756 v2 pith:D2VV37L7 submitted 2021-05-04 cond-mat.mtrl-sci cond-mat.mes-hall

Marcelo Lopes Pereira Júnior , Luiz Antonio Ribeiro Júnior , Douglas Soares Galvão , José Moreira de Sousa This is my paper · ORCID

classification cond-mat.mtrl-scicond-mat.mes-hall

keywords graphenegraphaneformationcarbonconfigurationnanoribbonsnanoscrollnanoscrolls

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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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