A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (M(x)B(2n)(0); x=1,2, n=3,4,5)

First Principle DFT calculations employing the B3LYP/LanL2DZ/SDD level of theory were used to analyze the various characteristics of boron nanoclusters (B(6), B(8), and B(10)). These pure structures were further doped with four transition metals (Ta, Ti, Tc, and V) to examine the enhancement of the pure structures' structural, electrical, and optical features. To study structural stability, we have estimated cohesion energy and imaginary frequencies. Cohesion energies were entirely negative, with a range of −3.37 eV to −8.07 eV, and most constructions had no imaginary frequencies, indicating their structural occurrences. The calculated adsorption energy suggests that the order of stability of the pristine boron nanoclusters is B(10)>B(8)>B(6), and TcB(10) and Tc(2)B(10) are the more stable structures. Mulliken charge, DOS, HOMO-LUMO, and the HOMO-LUMO gap have all been examined in-depth to provide insight into electrical characteristics. UV–Vis and CD measurements show the doped boron nanoclusters have excellent optical properties. Aside from calculating thermodynamic functions, we have also calculated the global DFT parameters, which give us a deep quantum mechanical understanding of the optimized structure for further research and applications in the field of science and technology.