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论文类型： 期刊论文

发表时间： 2017-10-07

发表刊物： NANOSCALE

收录刊物： EI、Scopus、SCIE

卷号： 9

期号： 37

页面范围： 13905-13909

ISSN号： 2040-3364

摘要： Using a genetic algorithm combined with density functional theory calculations, we perform a global search for the lowest-energy structures of B-n 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-46, a core-shell B-4@B-42 structure resembling the larger B-n 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-50. More interestingly, an unprecedented bilayer structure is unveiled at B-48, 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-n cluster structures with n > 50.