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Researchers have identified a bilayer structure for the B80- boron cluster that better matches experimental photoelectron spectroscopy data than the previously proposed fullerene-like cage structure. The D3h-symmetric bilayer isomer reproduces experimental spectral features within 0.04 eV accuracy and remains thermally stable up to 1400 K according to computational simulations. This structure exhibits a substantial HOMO-LUMO energy gap of 0.72 eV and strong interlayer aromatic bonding, suggesting it may be the actual configuration observed in experiments.
Why it matters
Understanding the stable structural configurations of medium-sized boron clusters is crucial for developing novel boron-based nanomaterials with potential applications in catalysis, hydrogen storage, and nanoelectronics. The discovery of stable bilayer motifs expands the known structural diversity of boron clusters beyond cage-like geometries.
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arXiv:2511.13172v2 Announce Type: replace
Abstract: Recent photoelectron spectroscopy of B$_{80}^-$ was interpreted in terms of a fullerene-like cage structure. During our systematic investigation of medium-sized boron clusters, we identified a $D_{3h}$-symmetric bilayer isomer whose simulated photoelectron spectrum reproduces the principal features of the experimental photoelectron spectrum within 0.04 eV. The bilayer is energetically competitive with previously proposed structures and remains dynamically stable up to 1400 K according to ab initio molecular dynamics and vibrational analyses. Its electronic structure exhibits a 0.72 eV HOMO-LUMO gap and strong interlayer aromaticity, reflected by a NICS(0) value of $-44.3$ ppm in the interlayer B-B bonding region. These findings reveal a stable bilayer motif in the B$_{80}$ energy landscape and support its viability as a possible alternative structural assignment for the experimentally observed B$_{80}^-$.
Source: Signatures of a bilayer structure in the photoelectron spectrum of B$_{80}^-$