Department of Mathematics and Physics, Hohai University, Changzhou 213022, China.
Nanoscale. 2017 Sep 28;9(37):13905-13909. doi: 10.1039/c7nr02399e.
Using a genetic algorithm combined with density functional theory calculations, we perform a global search for the lowest-energy structures of B clusters with n = 46, 48, 50. Competition among different structural motifs including a hollow cage, core-shell, bilayer, and quasi-planar, is investigated. For B, a core-shell B@B structure resembling the larger B clusters with n ≥ 68 is found to compete with a quasi-planar structure with a central hexagonal hole. A quasi-planar configuration with two connected hexagonal holes is most favorable for B. More interestingly, an unprecedented bilayer structure is unveiled at B, which can be extended to a two-dimensional bilayer phase exhibiting appreciable stability. Our results suggest alternatives to the cage motif as lower-energy B cluster structures with n > 50.
我们使用遗传算法结合密度泛函理论计算，对 B 团簇（n = 46、48、50）的最低能量结构进行全局搜索。研究了包括空心笼、核壳、双层和准平面等不同结构基元之间的竞争。对于 B，我们发现类似于具有 n≥68 的较大 B 团簇的核壳 B@B 结构与具有中心六方孔的准平面结构竞争。具有两个连接的六方孔的准平面构型对 B 最有利。更有趣的是，我们在 B 中揭示了一种前所未有的双层结构，可以扩展到具有可观稳定性的二维双层相。我们的结果表明，对于 n＞50 的 B 团簇，笼状结构是更低能量的替代结构。
