PtB: a planar metal doped boron cluster with high stability.

Transition metal (TM) doped boron clusters have attracted considerable attention due to their intriguing electronic structures and diverse bonding patterns. Here, we explore the structural evolution and electronic properties of anionic Pt doped boron clusters using the CALYPSO method and density functional theory (DFT) calculations. The global minimum structures exhibit a distinct morphological transition. As the cluster size increases, the geometry evolves from two-dimensional (2D) planar motifs to three-dimensional (3D) twisted ingot-like and tubular forms. The PtB cluster with symmetry is demonstrated to be the most stable cluster. The remarkable stability of the PtB cluster arises from multicenter bonds contributed by the 5d orbitals of central Pt atoms and the 2p orbitals of four neighboring B atoms. These findings provide valuable insights into the structural evolution of metal doped boron clusters, which are important for the future synthesis of boron-based nanoscale materials.