In recent years, there has been outstanding research progress in terms of the electronic stability, bonding properties, and chemical reactivity of closo- 2− dianions as a function of boron cage scaffold n (n = 12, 11, 10, 6) as well as the ligand X (X = H, F, Cl, Br, I, CN). It has also been reported that non-metal/heavy atom boron clusters can be used to prepare high-performance phosphors. Experimental studies have shown that boron clusters can be used as raw materials for the preparation of metal nanocomposites, and boron clusters play an important role as reducing agents and stabilizers in the preparation process. In the field of aluminum-doped boron clusters, there is a relatively mature understanding. For example, one can consider the related physicochemical properties of aluminum-doped boron clusters and what kind of arrangement characteristics are formed when forming stable structures. Related studies have shown that some boron clusters have unique aromaticity and the ability to store hydrogen. Due to the superior physicochemical properties of experimentally observed pure boron clusters, the study of doped boron clusters has been a hot topic. The stable structures of gas-phase anion clusters B n − (n = 3–25, 27–30, 35, 36) of pure boron clusters have been experimentally verified. Therefore, related research on boron clusters has been widely pursued. When clusters are formed, many strong multi-center chemical bonds can be formed. The exploration of boron clusters has developed rapidly over the past few decades due to boron being a typical electron-deficient atom. In order to have a suitable connection with the experiment, we simulated the infrared and photoelectron spectra. In addition, we used the adaptive natural density partitioning program to perform bond analysis so that we have a comprehensive understanding of the bonding. We calculated the ionization energy, electron affinity, and the HOMO–LUMO gaps. We calculated the binding energy as well as other energies to study cluster stability. For larger structures with seven or eight boron atoms, an unusual umbrella-like structure appears. As additional boron atoms are added to the smallest structures, the boron atoms expand in a zigzag arrangement or in a net-like manner, and the phosphorus atom is arranged on the periphery. We found that the lowest energy structures of the smaller phosphorus-doped boron clusters tend to form planar or quasi-planar structures. We used density functional theory (DFT) methods and ab initio calculations to study the stability of the atomic clusters and to explore the arrangement of stable structures. First, a global search and optimization of these clusters were performed to determine the stable structures. This paper reports the computational study of phosphorus-doped boron clusters PB n/ P B n –/ P B n + (n = 4–8).
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