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)‡
       
Molecular orbitals (MOs) and their energy level correlation diagram of the FeAlAu4 for the lowest-energy structures. Continuous lines correspond to the filled levels and the dotted lines correspond to the unfilled states. The surface isovalue for molecular orbital plotting is 0.02 e/Å3.