Novel hollow boron-nitride nanostructures

This work introduces a new family of hollow boron nitride (BN) nanostructures, designed as isoelectronic analogs to the carbon-based Gaudiene architectures reported by Sundholm and co-workers. The B₃₆N₃₆, B₁₀₈N₁₀₈, B₂₁₆N₂₁₆ and B₃₂₄N₃₂₄ cages were constructed by replacing CC bonds in their carbon counterparts with BN pairs. GFN2-xTB calculations, validated by DFT for B₃₆N₃₆, confirm all structures as stable minima with large HOMO–LUMO gaps. Chemical bonding analysis reveals electron localization around nitrogen atoms and a non-aromatic character. Tight-binding molecular dynamics simulations demonstrate exceptional thermal stability up to 1000 K, with all systems retaining their hollow topology; the B₂₁₆N₂₁₆ cage exhibits superior resilience. At high temperatures, larger systems undergo a size-dependent transformation toward stable hexagonal BN motifs, accompanied by significant energy stabilization. These results establish a novel class of BN nanostructures with promising properties for nanotechnology applications.