From Two- to Three-Dimensional van der Waals Layered Structures of Boron Crystals: An Ab Initio Study.

ABSTRACT: A remarkable recent advancement has been the successful synthesis of two-dimensional boron monolayers on metal substrates. However, although up to 16 possible bulk allotropes of boron have been reported, none of them possess van der Waals (vdW) layered structures. In this work, starting from the experimentally synthesized monolayer boron sheet (β₁₂ borophene), we explored the possibility for forming vdW layered bulk boron. We found that two β₁₂ borophene sheets cannot form a stable vdW bilayer structure, as covalent-like B-B bonds are formed between them because of the peculiar bonding. Interestingly, when the covalently bonded bilayer borophene sheets are stacked on top of each other, three-dimensional (3D) layered structures are constructed via vdW interlayer intera

SUBMITTER: Li D 

PROVIDER: S-EPMC6648740 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature