2004/10/31 by Jens Kunstmann, Alexander Quandt · 1 citation
Materials Science · Physics and Astronomy · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #Graphene research and applications #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.cplett.2004.11.130
published as Chem. Phys.Lett. 402, 21-26 (2005) · 11 pages, 4 figures
arxiv created 2004/12/15 · openalex publication_date 2004/12/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio simulations of bundled single-wall zigzag boron nanotubes (ropes). Besides the known smooth and puckered modifications, we found new forms that are radially constricted, and which seem to be energetically superior to the known isomers. Furthermore, those structures might be interpreted as intermediate states between ideal tubular phases and the known bulk phases based on boron icosahedra.