Constricted Boron Nanotubes

TL;DR

This paper uses ab initio simulations to explore the atomic structures of boron nanotubes, discovering new radially constricted forms that may be energetically favorable and serve as intermediates between tubular and bulk phases.

Contribution

It introduces novel radially constricted boron nanotube structures and analyzes their energetic stability compared to known isomers.

Findings

Radially constricted boron nanotubes are energetically superior to known forms.

New structures may represent intermediate states between tubular and bulk phases.

Simulations expand understanding of boron nanotube atomic configurations.

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.