On the unzipping of multiwalled carbon nanotubes

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Graphene nanoribbons (GNRs) are very interesting structures which can retain graphene's high carrier mobility while presenting a finite bandgap. These properties make GNRs very valuable materials for the building of nanodevices. Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for GNR controlled and large-scale production, although some of the details of the CNT unzipping processes are not completely known. In this work we have investigated CNT unzipping processes through fully atomistic molecular dynamics simulations using reactive force fields (ReaxFF). Multiwalled CNTs of different dimensions and chiralities under induced mechanical stretching were considered. Our results show that fracture patterns and stress profiles are highly CNT chirality dependent. Our results also show that the 'crests' (partially unzipped CNT regions presenting high curvature), originating from defective CNT areas, can act as a guide for the unzipping processes, which can explain the almost perfectly linear cuts frequently observed in unzipped CNTs.