Structural, electronic, and magnetic properties in FeAlAu𝓷 (𝓷 = 1–6) clusters: A first-principles study*
Zhang Jian-Feia), Zhang Menga)†, Zhao Yan-Weia), Zhang Hong-Yua), Zhao Li-Nab), Luo You-Huaa)‡
       
Variations of HOMO–LUMO energy gap E gap (eV), vertical ionization potential VIP (eV), and vertical electron affinity VEA (eV) with the number of Au atoms, of the FeAlAu n , AlAu n +1, FeAu n +1, and bare Au n +2 clusters ( n = 1–6) for the lowest-energy structures.