Borophenes: Insights and Predictions From Computational Analyses

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.…”

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

“…39–43 The inevitability of holes in borophenes and consequent polymorphism give the unique opportunity to fine tune the electronic and mechanical properties of these 2D systems via limiting the number of holes and by incorporating metal atoms. 44–52 Different metal boride monolayers, e.g. , FeB 2 (X) and FeB 6 (XI), were proposed to expand the application of 2D materials, and the design was inspired by M@B n clusters.…”