(ZnO)60: a UV Active Magic Nanocluster under DFT Study

Abstract

The minimized energy geometries of (ZnO)6n (n= 8 to 11) clusters were optimized using a systematic approach using density functional theory (DFT). In addition to our previously identified magic nanocluster (ZnO)42, the present work reports a novel ultraviolet active magic nanocluster (ZnO)60. (ZnO)60 is identified as an exceptionally stable ‘magic’ nanocluster upon investigation on its electronic properties in terms of the HOMO-LUMO energy gap (HLG), ionization potential (IP), electron affinity (EA), chemical hardness (η), electrophilicity index (ω) and energy gain of formation (∆E). Interestingly, as the stoichiometry of (ZnO) in (ZnO)6n series increases in the multiple of six, the energy gain (ΔE) of ZnO clusters demonstrates a zigzag pattern, identifying ‘magic’ (ZnO)60 nanocluster. Furthermore, the optical absorption spectra analysis show (ZnO)60 is active in the UV-A region. The developed magic nanocluster in the present work is expected to find useful applications as quantum dots and cluster assembled materials in semiconductor, optoelectronics, and biomedicinal domains.