Three-chain B6n+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 D-3 or C-3 symmetry) facilitate their bottom-up syntheses from the hexagonal B-7 and the double-chain boron clusters, such as B-2, B-4, B-6, B8H2, B10H2, B12H2, and the double ring B-20. 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 B-80. Therefore, these three-chain boron cages provide a possible synthesis pathway of the boron fullerenes from the experimentally synthesized small planar boron clusters. (C) 2013 AIP Publishing LLC.