Chen Qiang, Lu Haigang, Zhai Hua-Jin, Li Si-Dian
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
Phys Chem Chem Phys. 2014 Apr 28;16(16):7274-9. doi: 10.1039/c4cp00406j.
We explore the structural and bonding properties of the electron-deficient boron oxide clusters, using a series of B3On(-/0/+) (n = 2-4) clusters as examples. Global-minimum structures of these boron oxide clusters are identified via unbiased Coalescence Kick and Basin Hopping searches, which show a remarkable size and charge-state dependence. An array of new bonding elements are revealed: core boronyl groups, dual 3c-4e hypervalent bonds (ω-bonds), and rhombic 4c-4e bonds (o-bonds). In favorable cases, oxygen can exhaust all its 2s/2p electrons to facilitate the formation of B-O bonds. The current findings should help understand the bonding nature of low-dimensional boron oxide nanomaterials and bulk boron oxides.
我们以一系列B3On(-/0/+)（n = 2 - 4）团簇为例，探索缺电子硼氧化物团簇的结构和键合性质。通过无偏合并踢和盆地跳跃搜索确定了这些硼氧化物团簇的全局最小结构，这些结构表现出显著的尺寸和电荷态依赖性。揭示了一系列新的键合元素：核心硼酰基、双3c - 4e超价键（ω键）和菱形4c - 4e键（o键）。在有利的情况下，氧可以耗尽其所有2s/2p电子以促进B - O键的形成。目前的研究结果有助于理解低维硼氧化物纳米材料和块状硼氧化物的键合本质。
