Constricted Boron Nanotubes

Abstract

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.