Abstract
Density functional theory (DFT) calculations were performed along with B3LYP/SDD theory to investigate the structural, optical and magnetic properties of both pristine B 6 and transition metal (TM) (Co, Ni, Rh, Pd) adsorbed B 6 structures. Ni adsorbed NiB 6 structure was concluded as the most stable among the investigated structures using adsorption energy calculations. This was supported by the thermodynamic parameters calculations. Negative values for the Gibbs free energy, the changes of thermal energy and entropy assures a spontaneous and ordered adsorption for all structures. Co and Rh doped structures show a magnetic moment and exhibits magnetic behavior. The optical properties were analyzed using UV Visible spectrum. CoB 6 and RhB 6 structure have a wide band gap where NiB 6 and PdB 6 absorb more energetic UV light.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
