Abstract
2D nanomaterial becomes one of the most dynamic areas of nanomaterial researches due to their encouraging application and the discovery of Borophene opens up a vast field of research interest. Recently metal boride clusters are highly investigated because of their impressive properties and inspired by this, the geometric, electronic and optical properties of the Zn doped B6 nanoclusters have theoretically explored by implementing density functional theory (DFT) calculations. The adsorption phenomena of Zn on B6 nanoclusters is explored with the analysis of Mulliken charge distribution, adsorption energy and thermodynamic parameters. Based on our results of adsorption energies and change of enthalpy (AH), it is inferred that physisorption occurs for doping Zn atom in B 6 structure. Electronic properties are investigated by dipole moment, global indices and HOMO-LUMO energy gap (Eg) analysis. For pristine B6 the value of HOMO-LUMO gap is 0.792ev whereas for ZnB 6 and Zn 2 B 6 it is 2.198ev and 0.086ev respectively. It indicates the value of Eg decreases drastically after doping Zn atom bi-pyramidally in B 6 which is also pictured by density of state (DOS) spectra. Furthermore, the DOS graphs refer to orbital hybridization for these structures. UV-Vis spectra refer eminent blue shift for the doped clusters and circular dichroism (CD) spectra indicate that B6 cluster turns into optically active material for doping Zn atom.
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