X4Mg3 in XkMg3 (X = B, Al, Ga, In, Tl; k = 1-6) cluster series: Magic units for potential assembly

Materials and Biophysics Group, Department of Applied Physics, S. V. National Institute of Technology,

Surat-395 007, Gujarat, India

Computational Materials Science Laboratory, Department of Chemistry, University of Ulsan, Ulsan-44610,

Republic of Korea

E-mail: drr@phy.svnit.ac.in

Manuscript received online 30 April 2019, revised and accepted 15 May 2019

A detail and comparative density functional investigation on the X_kMg₃ (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 (ΔE_X ) 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.