Structural, Electronic and Optical Properties of Pristine and Doped B16 Nanocluster: A DFT Study
2019 3rd International Conference on Electrical, Computer & Telecommunication Engineering (ICECTE)(2019)
Abstract
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 B16 and metal (Na, K) doped B16 structures. For the doping with the less electronegative atom (K16 > Na-B16 > B16 . 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.
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Key words
DFT,B3LYP/SDD,B16,HOMO-LUMO,UV-Vis,IR,DOS,Nano-Cluster,Boron double ring
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