Binary B_nAl_n clusters (n = 1–7) were investigated using both DFT/TPSSh and G4 calculations. B and Al atoms do not mix together but prefer to be assembled in two separated but interacting B_n and Al_n components. Large electron donation from Al to B atoms induces a donor-acceptor stabilization. Planar B₃Al₃ is a σ aromatic compound. B₄Al₄ exhibits two aromatic electron flows that are interlocking in two perpendicular planes and circulate independently. The B₇Al₇ cluster appears as a double layer structure and this suggests formation of B_n and Al_n layers in larger clusters connected by electrostatic interactions.

中文翻译：

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小型二元硼铝簇团B _n Al _n（n = 1-7）的几何形状和键合：电子给体和互锁芳香性

使用DFT / TPSSh和G4计算研究了二元B _n Al _n簇（n = 1–7）。B和Al原子不会混合在一起，而是希望以两个独立但相互作用的B _n和Al _n组分组装。从Al原子向B原子的大量电子供体诱导了供体-受体的稳定。平面B ₃ Al ₃是σ芳香族化合物。B ₄ Al ₄表现出两个芳族电子流，它们在两个垂直平面中互锁并独立循环。B ₇ Al ₇团簇表现为双层结构，这表明形成了B _n和Al通过静电相互作用连接的较大簇中的_n个层。