The structure and dynamics of boron nitride nanoscrolls

Abstract

Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a scroll-like shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this paper we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchairs. Chiral scrolls are unstable and tend to evolve into zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.