(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation

Abstract

This study employs density functional theory (DFT) to investigate the electronic and optical properties of alkaline-earth magnesium oxide nanocluster series, namely (MgO)_6n (n = 1 to 9). As the number of (MgO)₆ nanocluster unit increases in the (MgO)_6n series, the electronic and optical behavior attributes a striking zigzag pattern. The analysis of energy gain in these clusters reveal a notably stable ‘magic’ nanocluster, namely, (MgO)₄₂. Additionally, our findings uncover UV-B active optical transitions in the (MgO)₄₂ magic nanocluster, suggesting its promising potential for possible applications in optoelectronics. Further, the analysis of infrared spectra of the (MgO)₄₂ magic nanocluster, combined with electronic properties by cluster simulation, provides novel insights into its prospective synthesis. The promising properties of ultra-violet B active (MgO)₄₂ nanocluster may further be explored for its low-dimensional customized assembled materials. Overall, the present study advances the fundamental understanding of sub-nanoscale MgO clusters, facilitating tailored design and versatile application across various technological domains.