A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)

Recent photoelectron spectroscopy and computational studies have shown that boron ring-centered transition metal-doped inverse sandwich complexes prefer planar or quasi-planar structures which could be a potential building blocks for designing better nanosystems with tailored properties. Due to promising technological applications of different boron nanoclusters, we present a study on the structural, electronic, magnetic, and spectroscopic properties of Co-centered inverted sandwich monocyclic boron nanoclusters with pyramidal, CoB n , and bi-pyramidal, Co 2 B n (n = 6-8) shapes. The investigations have been carried out on previously reported stable hexa-, hepta-, and octagonal hole containing pyramidal and bi-pyramidal boron clusters by employing density functional theory calculations with B3LYP hybrid exchange-correlation functional. Our calculation suggests that all the global minima structures have…