Doping golden cage clusters M@Au16q (M=Cr, Mn; q=0, −1) with adjustable magnetic properties

This work presents a systematic density functional theory study of the structural, electronic, and magnetic properties of the golden cage doped with a transition-metal atom, M@Au16q (M=Cr, Mn; q=0, −1). We found that the endohedral structures are always favored. The Cr@Au16− clusters show smaller X-A energy gaps, suggesting that its geometric and electronic structures alter remarkably due to the addition of Cr atom. However, the characteristics of the Mn@Au16− species include their remarkably high X-A energy gaps, indicating doping by Mn atom could stabilize the hollow Au16− cage. Furthermore, the magnetic moment of the impurity Mn/Cr atom is slightly quenched.