Structural, Electronic and Optical Properties of Pristine and Doped B16 Nanocluster: A DFT Study

In this research, we demonstrated density functional theory (DFT) calculations using widely accepted B3LYP/SDD theory to investigate the structural, electronic and optical property for both pristine B
16
and metal (Na, K) doped B
16
structures. For the doping with the less electronegative atom (K16
> Na-B
16
> B
16
. In addition, reactivity and stability of the structures were analyzed and global indices were calculated. For doped structures, UV-Vis spectrum confirms the absorption of light in the visible range and DOS spectrum was used to calculate the possible states of the structures.