PtB 13-: A Planar Metal Doped Boron Cluster with High Stability

Abstract

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 andelectronic properties of anionic Pt doped boron clusters using 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 PtB₁₃^- cluster with C_2v symmetry is demonstrated to be the most stable cluster. The remarkable stability of PtB₁₃^- 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 on the structural evolution of metal doped boron clusters, which are important for future synthesis of boron-based nanoscale materials.