A quasi-plane IrB cluster with high stability.

The structural evolution of neutral and anionic iridium-doped boron (B) clusters, IrB with n = 10-20, has been studied by the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations. The IrB cluster with a quasi-plane structure and high stability is uncovered. Molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses indicate that the high stability of the IrB cluster is attributed to the strong covalent interactions between the 5d orbitals of the Ir atom and the 2p orbitals of the surrounding B atoms. The present results offer new insights and considerably extend our understanding of the structural evolution and electronic properties of other metal-doped B clusters.