Transition metal-doped Bn (n=7-10) clusters: confirmation of a circular disk Jellium model

Using a genetic algorithm combined with density functional theory calculations, we have performed a systematic global search for the low-lying structures of 4d and 5d transition metal (M)-doped B-n clusters with n = 7-10. Diverse structural patterns have been identified as the ground state for MBn clusters, i.e., half-sandwich for early transition metal dopants, wheel-like configuration for middle transition metal dopants, quasi-planar and umbrella-like structures for late transition metal dopants. Among them, the half-sandwich RhB7, IrB7, RuB8 and OsB8; wheel-like IrB9; and umbrella-like AgB9 and AuB9 clusters have relatively high stability, which are not only stabilized by the closed-shell occupation following a circular disk Jellium model, but also enhanced by aromaticity with the pi bonds distributed over the circular disk. Our results not only enrich the family of 2D superatomic clusters but also advance the fundamental understanding of the metal-doped boron clusters.

Automated summary

The study found that the half-sandwich structures doped with rhodium, iridium, ruthenium, and osmium, the wheel-like structure doped with iridium, and the umbrella-like structures doped with silver and gold exhibit relatively high stability, which is attributed to closed-shell occupation and aromaticity.