Lv Jian, Wang Yanchao, Zhu Li, Ma Yanming
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.
Nanoscale. 2014 Oct 21;6(20):11692-6. doi: 10.1039/c4nr01846j. Epub 2014 Jul 4.
Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (∼2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue.
长期以来，人们一直在寻找由碳以外的元素形成的类富勒烯结构。由于各种结构基序之间的竞争导致几何挫折，寻找全硼（B）类富勒烯结构具有挑战性。我们在此报告通过第一性原理群结构搜索计算发现的B38富勒烯类似物的预测结果。该结构具有高度对称性，由56个三角形和四个六边形组成，在笼状结构的中心提供了一个最佳的空隙。在能量上，它比平面结构和管状结构更有利，并且具有异常高的化学稳定性：大的能隙（约2.25电子伏特）和高的双芳香性，优于大多数芳香准平面B12和双环B20簇。我们的发现代表了在理解中等尺寸B簇结构方面向前迈出的关键一步，并为全硼富勒烯类似物的合成指明了实验方向。
