Transition metal-doped B n ( 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 4 d and 5 d transition metal (M)-doped B n clusters with n = 7–10. Diverse structural patterns have been identified as the ground state for MB n 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 RhB 7 , IrB 7 , RuB 8 and OsB 8 ; wheel-like IrB 9 ; and umbrella-like AgB 9 and AuB 9 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 π 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.