B12Hn and B12Fn: Planar vs Icosahedral Structures

TL;DR

This study uses advanced computational methods to demonstrate that certain boron-based clusters prefer planar structures over 3D icosahedral forms, suggesting new pathways for designing boron nanostructures.

Contribution

It provides the first comprehensive comparison showing planar boron clusters are more stable than 3D icosahedral ones, guiding future nanostructure design.

Findings

Quasi-planar B12Hn and B12Fn clusters are more stable than icosahedral forms.

Fully planar B12F6 is more stable than its 3D counterpart.

Results suggest potential for designing larger boron nanostructures from planar building blocks.

Abstract

Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 cluster is more stable than the 3D counterpart. These results open up the possibility of designing larger boron based nanostructures starting from quasi-planar or fully planar building blocks.