B@Si: strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters

Remarkably strong effects of the aromatic B cycle in stabilizing tubular silicon clusters were observed for the first time. The doped cluster B@Si presents a novel structural motif for silicon clusters in which a B cycle is encapsulated into a (6 × 2) Si prism giving rise to a high symmetry stable tubular structure (D). A large amount of electron density is transferred to the boron cycle, and the B unit not only retains a delocalized bonding pattern within the Si prism but also enables a two-fold aromaticity for the resulting silicon double ring. This double ring can be used as a building block to make longer nanotubes.

Publication year:2018

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