Structure and Dynamics of Boron Nitride Nanoscrolls

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.

References in corpus (1)

• Molecular Dynamics Simulations of Carbon Nanotubes as Gigahertz Oscillators

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• Graphene, Dirac equation and analogue gravity
• Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions
• Reversible Actuation of $\alpha$-Borophene Nanoscrolls
• Violation of the Universal Behavior of Membranes Inside Cylindrical Tubes at Nanoscale
• Novel Nanoscroll Structures from Carbon Nitride Layers
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