A detail and comparative density functional investigation on the XkMg3 (X = B, Al, Ga, In and Tl; k = 1-6) cluster series is reported for identifying suitable cluster motifs for their future assembled materials with potential applications. Various structural and electronic properties are evaluated to identify magic clusters in the considered series and understanding their source of exceptional stability. HOMO-LUMO energy gap (HLG), ionization potential (IP), electron affinity (EA) and energy gain (EX) in forming each cluster from their previous sizes are some electronic parameters as assessed in the present work. The results identifies X4Mg3 (X = B, Al, Ga, In and Tl) as the exceptional stable magic clusters in their respective series. To understand the source of exceptional stability, we have generated one electron orbital energy (OEOE) levels for X4, Mg3 and X4Mg3 clusters.
Magic clusters, Jellium model, Density functional theory, Group III binary compounds