Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures. Issue 37 (29th June 2017)

• Record Type: Journal Article
• Authors: Sai, Linwei; Wu, Xue; Gao, Nan; Zhao, Jijun; King, R. Bruce
• Is Part Of: Nanoscale. Volume 9:Issue 37(2017)
• Page Start: 13905
• Page End: 13909
• Publication Date: 2017-06-29
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c7nr02399e
• Languages: English
• ISSNs: 2040-3364

Abstract

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. 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 B46, a core–shell B4 @B42 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 B50 . More interestingly, an unprecedented bilayer structure is unveiled at B48, 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.