Structure, energetics, and dynamics of penta-graphene nanoscrolls

Nanoscrolls can be derived from two-dimensional materials by rolling them into a papyrus-like structure. Their open-ended geometry gives them unique properties, such as variable interlayer distances. Nanoscrolls based on various types of monolayers have been proposed in the last decades, and in this work, we employ reactive Molecular Dynamics simulations to investigate penta-graphene nanoscrolls (PGNSs). We also study graphene nanoscrolls (GNSs) for comparison. Our energy analysis reveals that both scroll types are stable. We observed substantial differences when comparing the dynamics of GNSs and PGNSs, with the number of turns increasing to raise van der Waals interactions in the former. In contrast, this number always remained constant in the latter. Our results show that this difference arises from the different frictional characteristics of the parent monolayers, as the presence of buckling in penta-graphene leads to high friction, preventing edge movement in PGNSs. Our study highlights the importance of the frictional characteristics of monolayers to the dynamics of nanoscrolls.