Three-chain B(6n+14) cages as possible precursors for the syntheses of boron fullerenes.

Using the first principle methods, we proposed a series of three-chain boron cages B6n+14 (n = 1-12) which are mainly built by fusing three boron semi-double-rings. Their simple geometric structures (approximate D3 or C3 symmetry) facilitate their bottom-up syntheses from the hexagonal B7 and the double-chain boron clusters, such as B2, B4, B6, B8H2, B10H2, B12H2, and the double ring B20. The spherical shapes of these three-chain boron cages show that they could be taken as the possible precursors to further synthesize the boron fullerenes, such as B80. Therefore, these three-chain boron cages provide a possible synthesis pathway of the boron fullerenes from the experimentally synthesized small planar boron clusters.