Utilizing evolutionary algorithm for structural exploration for BXMgy binary cluster

Abstract

Using an evolutionary algorithm implemented in USPEX, B_xMg_y binary clusters with compositions satisfying x + y = 12 and x ≥ y were explored combined with ab initio calculations. The average binding energies (E_b) of the predicted structures were computed and it was found that all considered structures were energetically stable. The incorporation of Mg was found to reduce the E_b for the binary clusters. Most of the predicted structures exhibit quasiplanar geometries. Computed M_tot reveal that B₁₁Mg₁, B₉Mg₃, B₇Mg₅, and B₆Mg₆ exhibit magnetic behavior while B₁₀Mg₂ and B₈Mg₄ shows zero magnetization. Based on the criteria for classical Zintl-phase, the clusters B₁₀Mg₂ and B₈Mg₄ are only "Zintl-like" due to lower charge transfer of Mg to B atoms.