SOME ASPECTS OF THE ENDOHEDRAL CLUSTER ORIENTATION IN THE EXOHEDRALLY FUNCTIONALIZED DyScN@C AND DyScN@C MOLECULES

We present a computational study of the most energetically stable conformations and properties thereof in the dysprosium endohedral compounds of the MN@C type modified by exhohedral functionalization. We report the most stable 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.