Abstract

The structural and stability properties of Ni-doped boron clusters (NiBn with n = 1–13) are investigated by the SCG (systematic growth algorithm) method in combination with density functional theory (DFT) calculations. The results show that the Ni dopant adopt peripheral and top positions in the lowest-energy structures of NiBn clusters. Planar and quasi-planar structures are found for n = 3–6, 10 and 11 while three-dimensional for n = 7–8, 12 and 13. The NiBn clusters show slightly less binding energy compared to the pure Bn clusters. The relative stability of the clusters is rationalized through energetic parameters such as ionization potential, electron affinity, second order energy difference and HOMO–LUMO gap. The results show that NiB12 possess magic characteristics, supported by the energetic parameters and AdNDP bonding analyses. © 2024 Elsevier B.V.