Investigation on Structural, Relative Stable, and Electronic Properties of Binary AlnLin (n = 2 – 12) Clusters through Density Functional Theory

Abstract

In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT). By comparing the calculated values of Al2 and Li2 dimers with experimental ones, the reliability of the proposed method was proved. Furthermore, by considering the values of average binding energy (Eb), vertical ionization potential (VIP), vertical electron affinity (VEA), fragmentation energy (△E), second-order energy difference (△2E), HOMO-LUMO (HL) gap, and chemical hardness (η) were calculated. It was found Fragmentation energy, second-order energy difference, VIP, VEA, the chemical stability and HOMO-LUMO gap exhibit odd-even oscillatory behaviours along with cluster size and have extreme values at n = 5 revealed Al5Li5 cluster yielded excellent stability. Those can be well explained by the density of states (DOS) that Li and Al atoms with stronger covalent bonds. Therefore, Al5Li5 cluster can be used as an ideal candidate for calculating Wilson parameters of Al-Li alloys.