fig1

Figure 1. (A) Top and side views of the optimized 2D Fe₃@C₂₀ monolayer with the unit cell marked by black solid lines; (B) the partial density of states of the d orbitals of Fe atoms (red), and the DOS of the Fe₃@C₂₀ monolayer (black) with the Fermi level indicated by the red dashed line.