CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity

Abstract

To achieve specific applications, it is always desirable to design new materials with peculiar topological properties. Herein, based on a D_2h B₂Cu₆H₆ molecule with the unique chemical bonding of planar pentacoordinate boron (ppB) as a building block, we constructed an infinite CuB monolayer by linking B₂Cu₆ subunits in an orthorhombic lattice. The planarity of the CuB sheet is attributed to the multicenter bonds and electron donation-back donation, as revealed by chemical bonding analysis. As a global minimum confirmed by the particle swarm optimization method, the CuB monolayer is expected to be highly stable, as indicated by its rather high cohesive energy, absence of soft phonon modes, and good resistance to high temperature, and thus is highly feasible for experimental realization. Remarkably, this CuB monolayer is metallic and predicted to be superconducting with an estimated critical temperature (T_c) of 4.6 K, and the critical temperature could be further enhanced by tensile strains (to 21 K at atmospheric pressure).

Keywords

Planar pentacoordinate boron / planar heptacoordinate copper / copper boride monolayer / density functional calculations / superconducting

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