SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 23: Poster II

MM 23.1: Poster

Dienstag, 28. März 2023, 18:15–20:00, P2/OG1+2

(ZnO) 42 Nanocluster: A Novel Visibly Active Magic Quantum Dot under First Principle Investigation — •Bijal Mehta and Debesh Roy — Materials and Biophysics Group, Department of Physics, Sardar Vallabhbhai National Institute of Technology, Surat 395007, India.

A systematic density functional investigation on the structural, electronic and optical properties of the growth of (ZnO) 6 cluster unit in the series of (ZnO) 6n for n=1*9 is performed in this report. Different electronic properties of (ZnO) 6n nanoclusters are analyzed in terms of HOMO-LUMO gap (HLG), ionization potential (IP), electron affinity (EA), chemical hardness (η), and electrophilicity index (ω) which all shows a zigzag behavior as the size of (ZnO) 6n clusters increases. The clusters' electronic energy gain (*E) identified an exceptionally stable *magic* nanocluster, viz. (ZnO) 42. Frontier orbitals analysis results indicate easy electron transfer in (ZnO) 42 nanocluster system. The optical absorption spectra confirm that the magic (ZnO) 42 nanocluster is active in electromagnetic radiation's visible range (λ=406.8 Å). Interestingly, similar optical switching towards the growth of (ZnO) 6 unit is also observed like zig-zag electronic properties. The simulation results of electronic properties as well as the infrared spectra of magic (ZnO) 42 cluster will open up a vista to the experimentalists for its possible synthesis, which in turn will help in the development of the visibly active magic (ZnO) 42 nanocluster with novel applications in the fields of quantum dots or assembled materials.