A bottom-up approach from medium-sized bilayer boron nanoclusters to bilayer borophene nanomaterials

Abstract

Inspired by the experimentally observed bilayer B48–/0 and theoretically predicted bilayer B50–B72 and based on extensive density functional theory calculations, we predict herein a series of novel medium-sized bilayer boron...

Unprecedented Prediction of a B160 Cluster Stuffed by Dual-Icosahedron B12

“…The E b of B 160 was calculated to be 5.415 eV/atom. Noting that the proposed bilayer B 124–828 containing one or multiple conjoined B 72 bilayer hexagonal prisms can be viewed as embryos of the newly reported most stable freestanding BL-α + bilayer borophenes, , we constructed a bilayer B 160 (Figure ), whose binding energy (5.366 eV/atom) is lower than the value of our B 160 at the same level of theory. Therefore, the dual-icosahedron stuffed B 160 is energetically favored than the bilayer configuration.…”

Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined Bnrings (n= 7–9)

“…10 The experimentally observed cage-like B 40 −/0 /B 39 − have been extended to the B q n borospherene family ( n = 36–42, q = n − 40) at first-principles theory level, while the bilayer structural motif firstly observed in B 48 −/0 has been expanded recently to a series of novel bilayer boron clusters in the size range between B 50 –B 72 and a bottom-up approach from medium-sized boron clusters to bilayer borophenes at DFT level. 11 In addition, icosahedral-B 12 stuffed B 80 , B 84 , B 102 , and B 112 have been predicted at DFT level, with C s B 112 as the most stable core–shell borospherene with one B 12 icosahral core at the center reported to date. 12–15 The structures of small and, especially, medium-sized boron clusters appear to exhibit strong dependence on both their sizes and charge states.…”

The dodeca-coordinated La©B8C4+/0/− molecular wheels: conflicting aromaticity versus double aromaticity

“…The electron-deficiency of boron results in unconventional geometries in its allotropes and chemical compounds. 1–13 The bare boron clusters like forming planar or quasi-planar (2D) structures over a wide range of sizes. 4–6,9–17 The D 7h B 8 2− and D 8h B 9 − clusters are intriguing, adopting the perfect molecular wheel shape with a central hepta- and octacoordinate boron atom, 6 and get their stability from the double (6σ + 6π) aromaticity, fulfilling the 4 N σ/π + 2 Hückel rule ( N σ = N π = 1).…”