Abstract
Density functional theory (DFT) is used to investigate the minimum energy geometries for (MgO)6n (n = 8 to 11) nanoclusters series. Moreover, a new ultraviolet active magic cluster, viz. (MgO)60 in addition to our reported magic cluster (MgO)42 elsewhere. Upon investigation on the considered series on their electronic properties like HOMO-LUMO gap (HLG), electron affinity (EA), ionization potential (IP), electrophilicity index (ω), chemical hardness (η), and energy gain of formation (ΔE), (MgO)60 is identified as a ‘magic’ nanocluster. Interestingly, as the stoichiometry of (MgO) in (MgO)6n series increases with n, the gain in energy (ΔE) of MgO clusters demonstrates an increasing pattern, identifying (MgO)60 as a ‘magic’ nanocluster. Further, optical absorption spectra show that (MgO)60 cluster is active in the UV-B region. The identified UV active (MgO)60 nanocluster may find useful applications in the field of sensors, energy storage, and catalysis.
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