Some Aspects of the Endohedral Cluster Orientation in the Exohedrally Functionalized DySc2N@C80 and Dy2ScN@C80 Molecules

We present a computational study of the most energetically stable conformations and properties thereof in the dysprosium endohedral compounds of the M3N@C80 type modified by exhohedral functionalization. We report the preferable configurations of the endohedral cluster and demonstrate good performance of the density functional theory (DFT) in combination with the large-core effective core potential (ECP) that incorporates the 4f-shell of the dysprosium ions.