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B48−: a bilayer boron cluster
Nanoscale ( IF 5.8 ) Pub Date : 2021-2-8 , DOI: 10.1039/d0nr09214b Wei-Jia Chen 1, 2, 3, 4 , Yuan-Yuan Ma 5, 6, 7, 8, 9 , Teng-Teng Chen 1, 2, 3, 4 , Mei-Zhen Ao 5, 6, 7, 8, 9 , Dao-Fu Yuan 1, 2, 3, 4 , Qiang Chen 5, 6, 7, 8, 9 , Xin-Xin Tian 5, 6, 7, 8, 9 , Yue-Wen Mu 5, 6, 7, 8, 9 , Si-Dian Li 5, 6, 7, 8, 9 , Lai-Sheng Wang 1, 2, 3, 4
Nanoscale ( IF 5.8 ) Pub Date : 2021-2-8 , DOI: 10.1039/d0nr09214b Wei-Jia Chen 1, 2, 3, 4 , Yuan-Yuan Ma 5, 6, 7, 8, 9 , Teng-Teng Chen 1, 2, 3, 4 , Mei-Zhen Ao 5, 6, 7, 8, 9 , Dao-Fu Yuan 1, 2, 3, 4 , Qiang Chen 5, 6, 7, 8, 9 , Xin-Xin Tian 5, 6, 7, 8, 9 , Yue-Wen Mu 5, 6, 7, 8, 9 , Si-Dian Li 5, 6, 7, 8, 9 , Lai-Sheng Wang 1, 2, 3, 4
Affiliation
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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.
中文翻译：
B48−：双层硼团簇
大小选择的带负电荷的硼簇（B ñ - ）已被发现是平面或准平面在宽的尺寸范围。尽管笼状结构中B成为全球最小的39 -，B的全球最小的40 -事实上是平面的。只有中性形式的B 40硼球烯才成为全球最低含量。较大的硼团簇的结构如何演化备受关注。在这里，我们报告一个双层B的观察48 -用光电子能谱和第一原理计算集群。B的光电子能谱48 -在低结合能下具有两个良好解析的特征，这些特征被用作电子签名以与理论计算进行比较。全局最小值的搜索和理论计算表明，B两者48 -阴离子与B 48中性具有与双层型结构d 2H对称性。所述的模拟光谱d 2H乙48 -与实验光谱特征符合得很好，这证实了双层全局最小结构。双层B 48- / 0团簇具有很强的层间共价键结合能力，具有很高的稳定性，从而揭示了尺寸选择硼团簇的新结构类型。当前的研究显示了硼纳米簇的结构多样性，并为双层硼烷的可行性提供了实验证据。
更新日期：2021-02-10
中文翻译：
B48−：双层硼团簇
大小选择的带负电荷的硼簇（B ñ - ）已被发现是平面或准平面在宽的尺寸范围。尽管笼状结构中B成为全球最小的39 -，B的全球最小的40 -事实上是平面的。只有中性形式的B 40硼球烯才成为全球最低含量。较大的硼团簇的结构如何演化备受关注。在这里，我们报告一个双层B的观察48 -用光电子能谱和第一原理计算集群。B的光电子能谱48 -在低结合能下具有两个良好解析的特征，这些特征被用作电子签名以与理论计算进行比较。全局最小值的搜索和理论计算表明，B两者48 -阴离子与B 48中性具有与双层型结构d 2H对称性。所述的模拟光谱d 2H乙48 -与实验光谱特征符合得很好，这证实了双层全局最小结构。双层B 48- / 0团簇具有很强的层间共价键结合能力，具有很高的稳定性，从而揭示了尺寸选择硼团簇的新结构类型。当前的研究显示了硼纳米簇的结构多样性，并为双层硼烷的可行性提供了实验证据。
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