From a Möbius-aromatic interlocked Mn₂B₁₀H₁₀ wheel to the metal-doped boranaphthalenes M₂@B₁₀H₈ and M₂B₅ 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

Abstract

The design of (1) Möbius aromatic interlocked boron wheel Mn2B10H10, (2) Hückel aromatic boron analogs of naphthalene (M2@B10H8; M = Mn and Fe), and (3) metal boride monolayers (FeB5 and Fe2B5), creating a molecules to materials continuum.

An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

“…The third domain in the structural variations of boron is the recently discovered flat borophenes and other variants of 2D-allotropes. − Variations of such flat structures appeared also in solution − and gas phase. − In fact, the name borophene is first suggested for the structure of B 36 generated in the gas phase . The electron count in the extended 2D structures of borophenes and their connection to graphene via MgB 2 is well established. − In borophene, the graphenic electron count is brought back if one boron atom is removed for each nine boron atom, resulting in a hexagonal hole for every nine boron atom: a hexagonal hole density (HD) of 1/9.…”

TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

“…[21][22][23][24][25][26] Among which, 2D planar hypercoordinate metal-boride candidates, which consist of edge-sharing M©B n wheels with hypercoordinate M atoms located at the center of n-membered B rings, have been proved to hold promise in stabilizing 2D magnetism due to the fact that intrinsic magnetic coupling is induced by unpaired d or f electrons. [27][28][29][30] For example, the α-FeB 3 monolayer composed of Fe©B 6 wheels exhibits out-of-plane ferromagnetism with a Curie temperature (T C ) of 480 K and its magnetic anisotropy energy (MAE) is nearly six-times larger (4.13 meV per Fe) than that of 2D CrI 3 and Fe 3 GeTe 2 . 28 The MnB 9 monolayer formed of Mn©B 9 wheels shows room-temperature ferromagnetism (T C = 240 K) and a large perpendicular MAE (180 µeV per Mn).…”