Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.
J Chem Phys. 2013 Dec 14;139(22):224307. doi: 10.1063/1.4839575.
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.
使用第一性原理方法，我们提出了一系列三链硼笼 B6n+14（n = 1-12），它们主要由三个硼半双环融合而成。它们的简单几何结构（近似 D3 或 C3 对称性）有利于从六方 B7 和双链硼簇，如 B2、B4、B6、B8H2、B10H2、B12H2 和双环 B20，自下而上合成。这些三链硼笼的球形形状表明它们可能作为进一步合成硼富勒烯的可能前体，如 B80。因此，这些三链硼笼为从实验合成的小平面硼簇中合成硼富勒烯提供了可能的合成途径。
