Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

TL;DR

This paper introduces a new class of stable boron sheets with unique bonding characteristics, proposing them as likely precursors to boron nanotubes and offering insights into boron nanostructure stability.

Contribution

It presents a novel boron sheet structure with specific bonding features, challenging previous assumptions and explaining stability of boron nanostructures.

Findings

New boron sheet structures are more stable than previous models.

Three-center bonding plays a crucial role in stability.

The work explains the stability of boron fullerenes.

Abstract

We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture of electronic bonding in boron sheets and highlight the importance of three-center bonding and its competition with two-center bonding, which can also explain the stability of recently discovered boron fullerenes. Our findings call for reconsideration of the literature on boron sheets, nanotubes, and clusters.