Structure and Dynamics of Boron Nitride Nanoscrolls

TL;DR

This paper investigates the structural formation and stability of boron nitride nanoscrolls using molecular simulations, revealing energy factors influencing their configurations and potential experimental production methods.

Contribution

It provides the first detailed molecular mechanics and dynamics analysis of BNNS formation and stability, comparing different chiral configurations and their thermal behaviors.

Findings

Armchair BNNS are the most stable configuration.

Zigzag BNNS can be thermally converted to armchair structures.

Chiral BNNS tend to evolve into zigzag or armchair forms.

Abstract

Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike 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 work 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 armchair. Chiral scrolls are unstable and tend to evolve to zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.