B-3@Si-12(+): strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters

© 2018 the Owner Societies. Remarkably strong effects of the aromatic B 3 cycle in stabilizing tubular silicon clusters were observed for the first time. The doped cluster B 3 @Si 12+ presents a novel structural motif for silicon clusters in which a B 3 cycle is encapsulated into a (6 × 2) Si 12 prism giving rise to a high symmetry stable tubular structure (D 3h ). A large amount of electron density is transferred to the boron cycle, and the B 3δ- unit not only retains a delocalized bonding pattern within the Si 12 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

BOF-keylabel:yes

IOF-keylabel:yes

BOF-publication weight:2

CSS-citation score:1

Authors:International

Authors from:Higher Education