Huge perpendicular magnetic anisotropy in a 12-fold planar hypercoordinate W@B12(NCCN)3 monolayer

Two-dimensional (2D) materials with planar hypercoordinate motifs are attractive in terms of both fundamental science and technological applications. Herein, we construct a stable hexagonal 2D W@B-12(NCCN)(3) monolayer using W@B-12 cluster as a building block and -NCCN- as a bridge linker. Multi-center bonding analysis reveals that the abundant 3c-1e B-W-B r bonds are responsible for the stability of a 12-fold coordinated W@B-12 wheel, which has the highest coordination number reported for a planar system. Moreover, 3c-1e B -N -B, 4c 1e N-C-C-N, and 13c 1e W-B12 p bonds together form big delocalized p bonds, endowing 2D W@B-12(NCCN)(3) with unusual stability. Remarkably, 2D W@B-12(NCCN)(3 )is a robust ferromagnetic half-metal with a large orbital moment anisotropy of 1.3 lB, a high out of-plane magnetic anisotropy energy of 199 meV/atom, and a high Curie temperature of 150 K, which provides a potential candidate for high-density memory devices. These findings provide vital guidance for the design of 2D magnets with planar hypercoordination and unusual functionality.

Automated summary

In this study, a stable hexagonal 2D W@B-12(NCCN)(3) monolayer with planar hypercoordinate motifs was constructed. It exhibited unusual stability and magnetic properties, making it a potential candidate for high-density memory devices. These findings provide valuable guidance for the design of 2D magnets with planar hypercoordination and unusual functionality.