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 Al_nLi_n (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 (E_b), 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.