Structural, optical and magnetic properties of B8, FeB8, CoB8, NiB8 nanoclusters: A DFT study

A first principle investigation is made on the structural, optical and magnetic properties of the pristine and several other transition metal (TM), Fe, Co, Ni adsorbed B₈ structures. The adsorption of TM atoms alters the bond length of the B-B bonds in B₈ structure. Furthermore, due to the adsorption, no significant deformation and the imaginary frequency in the IR spectroscopy was observed. From the analysis of thermodynamical parameters, it was observed that the TM atoms adsorption process on B₈ was spontaneous, exothermic and ordered. Among our investigated structures, the most stable structure was NiB₈ structure with an adsorption energy of -8.12 eV. The order of stability of adsorbed structures further was obtained as NiB₈>FeB₈>CoB₈. TM adsorption made structures to absorb more energetic lights and widen the optical bandgap. Finally, only CoB₈ structure exhibits magnetic properties and behave as a ferromagnetic material with a total and spin magnetic moment of 6.33 and 0.11 respectively.