Release Time:2019-03-11  Hits:

Indexed by: Journal Article

Date of Publication: 2017-10-07

Journal: NANOSCALE

Included Journals: SCIE、Scopus、EI

Volume: 9

Issue: 37

Page Number: 13905-13909

ISSN: 2040-3364

Abstract: 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.