B48−: a bilayer boron cluster

Size-selected negatively-charged boron clusters (Bn−) have been found to be planar or quasi-planar in a wide size range. Even though cage structures emerged as the global minimum at B39−, the global minimum of B40− was in fact planar. Only in the neutral form did the B40 borospherene become the glob...

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Bibliographic Details
Published in:Nanoscale 2021-02, Vol.13 (6), p.3868-3876
Main Authors: Wei-Jia, Chen, Yuan-Yuan, Ma, Teng-Teng, Chen, Mei-Zhen Ao, Dao-Fu, Yuan, Chen, Qiang, Xin-Xin, Tian, Yue-Wen, Mu, Si-Dian, Li, Lai-Sheng, Wang
Format: Article
Language:English
Subjects:
Bilayers
Bonding strength
Boron
Borophene
Clusters
First principles
Interlayers
Mathematical analysis
Nanoclusters
Photoelectrons
Spectrum analysis
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Summary:Size-selected negatively-charged boron clusters (Bn−) have been found to be planar or quasi-planar in a wide size range. Even though cage structures emerged as the global minimum at B39−, the global minimum of B40− was in fact planar. Only in the neutral form did the B40 borospherene become the global minimum. How the structures of larger boron clusters evolve is of immense interest. Here we report the observation of a bilayer B48− cluster using photoelectron spectroscopy and first-principles calculations. The photoelectron spectra of B48− exhibit two well-resolved features at low binding energies, which are used as electronic signatures to compare with theoretical calculations. Global minimum searches and theoretical calculations indicate that both the B48− anion and the B48 neutral possess a bilayer-type structure with D2h symmetry. The simulated spectrum of the D2h B48− agrees well with the experimental spectral features, confirming the bilayer global minimum structure. The bilayer B48−/0 clusters are found to be highly stable with strong interlayer covalent bonding, revealing a new structural type for size-selected boron clusters. The current study shows the structural diversity of boron nanoclusters and provides experimental evidence for the viability of bilayer borophenes.
ISSN:2040-3364
2040-3372
DOI:10.1039/d0nr09214b